N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine
C123H155ClN20O7 — CID 158547800
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine
SMILESCCN1CCC(NCc2ccc(-n3cnc4ccccc43)cc2)CC1.CCN1CCC(NCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)CC1.COc1cc(CN2CCN(CCN3CCCC3)CC2)ccc1OCc1ccc(Cl)cc1.COc1cc(CNC2CCN(Cc3ccccc3)CC2)ccc1OCc1c(C)noc1C.c1ccc(CN2CCN(c3ccnc(N4CCN(Cc5ccccc5)CC4)n3)CC2)cc1
InChIInChI=1S/C26H32N6.C26H33N3O3.C25H34ClN3O2.C25H30N4O2.C21H26N4/c1-3-7-23(8-4-1)21-29-13-17-31(18-14-29)25-11-12-27-26(28-25)32-19-15-30(16-20-32)22-24-9-5-2-6-10-24;1-19-24(20(2)32-28-19)18-31-25-10-9-22(15-26(25)30-3)16-27-23-11-13-29(14-12-23)17-21-7-5-4-6-8-21;1-30-25-18-22(6-9-24(25)31-20-21-4-7-23(26)8-5-21)19-29-16-14-28(15-17-29)13-12-27-10-2-3-11-27;1-2-28-12-10-21(11-13-28)26-17-20-18-29(22-6-4-3-5-7-22)27-25(20)19-8-9-23-24(16-19)31-15-14-30-23;1-2-24-13-11-18(12-14-24)22-15-17-7-9-19(10-8-17)25-16-23-20-5-3-4-6-21(20)25/h1-12H,13-22H2;4-10,15,23,27H,11-14,16-18H2,1-3H3;4-9,18H,2-3,10-17,19-20H2,1H3;3-9,16,18,21,26H,2,10-15,17H2,1H3;3-10,16,18,22H,2,11-15H2,1H3
InChIKeyHPINQXJXNRDHOX-UHFFFAOYSA-N
MW2061.18 g/mol
LogP19.38
Rot. Bonds35
About N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine
N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine (PubChem CID 158547800) has the molecular formula C123H155ClN20O7 and a molecular weight of 2061.18 g/mol. Its IUPAC name is N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine.
Molecular Properties
| Compound Name | N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine |
|---|---|
| PubChem CID | 158547800 |
| Molecular Formula | C123H155ClN20O7 |
| Molecular Weight | 2061.18 g/mol |
| Exact Mass | 2059.21 |
| IUPAC Name | N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine |
| SMILES | CCN1CCC(NCc2ccc(-n3cnc4ccccc43)cc2)CC1.CCN1CCC(NCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)CC1.COc1cc(CN2CCN(CCN3CCCC3)CC2)ccc1OCc1ccc(Cl)cc1.COc1cc(CNC2CCN(Cc3ccccc3)CC2)ccc1OCc1c(C)noc1C.c1ccc(CN2CCN(c3ccnc(N4CCN(Cc5ccccc5)CC4)n3)CC2)cc1 |
| InChI | InChI=1S/C26H32N6.C26H33N3O3.C25H34ClN3O2.C25H30N4O2.C21H26N4/c1-3-7-23(8-4-1)21-29-13-17-31(18-14-29)25-11-12-27-26(28-25)32-19-15-30(16-20-32)22-24-9-5-2-6-10-24;1-19-24(20(2)32-28-19)18-31-25-10-9-22(15-26(25)30-3)16-27-23-11-13-29(14-12-23)17-21-7-5-4-6-8-21;1-30-25-18-22(6-9-24(25)31-20-21-4-7-23(26)8-5-21)19-29-16-14-28(15-17-29)13-12-27-10-2-3-11-27;1-2-28-12-10-21(11-13-28)26-17-20-18-29(22-6-4-3-5-7-22)27-25(20)19-8-9-23-24(16-19)31-15-14-30-23;1-2-24-13-11-18(12-14-24)22-15-17-7-9-19(10-8-17)25-16-23-20-5-3-4-6-21(20)25/h1-12H,13-22H2;4-10,15,23,27H,11-14,16-18H2,1-3H3;4-9,18H,2-3,10-17,19-20H2,1H3;3-9,16,18,21,26H,2,10-15,17H2,1H3;3-10,16,18,22H,2,11-15H2,1H3 |
| InChIKey | HPINQXJXNRDHOX-UHFFFAOYSA-N |
| XLogP | 19.38 |
| TPSA | 211.32 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 151 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2061.18 |
| LogP ≤ 5 | 19.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine?
The IUPAC name of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine (CID 158547800) is N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine.
What is the SMILES notation for N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine?
The canonical SMILES for N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine is CCN1CCC(NCc2ccc(-n3cnc4ccccc43)cc2)CC1.CCN1CCC(NCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)CC1.COc1cc(CN2CCN(CCN3CCCC3)CC2)ccc1OCc1ccc(Cl)cc1.COc1cc(CNC2CCN(Cc3ccccc3)CC2)ccc1OCc1c(C)noc1C.c1ccc(CN2CCN(c3ccnc(N4CCN(Cc5ccccc5)CC4)n3)CC2)cc1.
What is the InChIKey of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine?
The InChIKey is HPINQXJXNRDHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6.C26H33N3O3.C25H34ClN3O2.C25H30N4O2.C21H26N4/c1-3-7-23(8-4-1)21-29-13-17-31(18-14-29)25-11-12-27-26(28-25)32-19-15-30(16-20-32)22-24-9-5-2-6-10-24;1-19-24(20(2)32-28-19)18-31-25-10-9-22(15-26(25)30-3)16-27-23-11-13-29(14-12-23)17-21-7-5-4-6-8-21;1-30-25-18-22(6-9-24(25)31-20-21-4-7-23(26)8-5-21)19-29-16-14-28(15-17-29)13-12-27-10-2-3-11-27;1-2-28-12-10-21(11-13-28)26-17-20-18-29(22-6-4-3-5-7-22)27-25(20)19-8-9-23-24(16-19)31-15-14-30-23;1-2-24-13-11-18(12-14-24)22-15-17-7-9-19(10-8-17)25-16-23-20-5-3-4-6-21(20)25/h1-12H,13-22H2;4-10,15,23,27H,11-14,16-18H2,1-3H3;4-9,18H,2-3,10-17,19-20H2,1H3;3-9,16,18,21,26H,2,10-15,17H2,1H3;3-10,16,18,22H,2,11-15H2,1H3.
What are the key properties of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine?
N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine has a molecular weight of 2061.18 g/mol, XLogP of 19.38, 35 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethylpiperidin-4-amine;1-benzyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;2,4-bis(4-benzylpiperazin-1-yl)pyrimidine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine is sourced from PubChem (CID 158547800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158547800 — identifiers, structure, computed properties (public domain)
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