ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate

C55H57N7O5 — CID 67487207

IUPACethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(CN3CCN(C)CC3)c2)c2c(c1)ncn2-c1ccccc1.CCOC(=O)c1cc(-c2cccc(CN3CCOCC3)c2)c2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C28H30N4O2.C27H27N3O3/c1-3-34-28(33)23-17-25(27-26(18-23)29-20-32(27)24-10-5-4-6-11-24)22-9-7-8-21(16-22)19-31-14-12-30(2)13-15-31;1-2-33-27(31)22-16-24(21-8-6-7-20(15-21)18-29-11-13-32-14-12-29)26-25(17-22)28-19-30(26)23-9-4-3-5-10-23/h4-11,16-18,20H,3,12-15,19H2,1-2H3;3-10,15-17,19H,2,11-14,18H2,1H3
InChIKeySENSVCIVDZFQMJ-UHFFFAOYSA-N
MW896.11 g/mol
LogP9.32
Rot. Bonds12

About ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate

ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate (PubChem CID 67487207) has the molecular formula C55H57N7O5 and a molecular weight of 896.11 g/mol. Its IUPAC name is ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate
PubChem CID67487207
Molecular FormulaC55H57N7O5
Molecular Weight896.11 g/mol
Exact Mass895.44
IUPAC Nameethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(CN3CCN(C)CC3)c2)c2c(c1)ncn2-c1ccccc1.CCOC(=O)c1cc(-c2cccc(CN3CCOCC3)c2)c2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C28H30N4O2.C27H27N3O3/c1-3-34-28(33)23-17-25(27-26(18-23)29-20-32(27)24-10-5-4-6-11-24)22-9-7-8-21(16-22)19-31-14-12-30(2)13-15-31;1-2-33-27(31)22-16-24(21-8-6-7-20(15-21)18-29-11-13-32-14-12-29)26-25(17-22)28-19-30(26)23-9-4-3-5-10-23/h4-11,16-18,20H,3,12-15,19H2,1-2H3;3-10,15-17,19H,2,11-14,18H2,1H3
InChIKeySENSVCIVDZFQMJ-UHFFFAOYSA-N
XLogP9.32
TPSA107.19 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.11
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate (CID 67487207) is ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate is CCOC(=O)c1cc(-c2cccc(CN3CCN(C)CC3)c2)c2c(c1)ncn2-c1ccccc1.CCOC(=O)c1cc(-c2cccc(CN3CCOCC3)c2)c2c(c1)ncn2-c1ccccc1.
What is the InChIKey of ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is SENSVCIVDZFQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2.C27H27N3O3/c1-3-34-28(33)23-17-25(27-26(18-23)29-20-32(27)24-10-5-4-6-11-24)22-9-7-8-21(16-22)19-31-14-12-30(2)13-15-31;1-2-33-27(31)22-16-24(21-8-6-7-20(15-21)18-29-11-13-32-14-12-29)26-25(17-22)28-19-30(26)23-9-4-3-5-10-23/h4-11,16-18,20H,3,12-15,19H2,1-2H3;3-10,15-17,19H,2,11-14,18H2,1H3.
What are the key properties of ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate?
ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 896.11 g/mol, XLogP of 9.32, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 67487207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).