(2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane

C58H77Cl5N4O12 — CID 158807134

IUPAC(2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane
SMILESCOc1ccc(O)cc1.COc1ccc(OC[C@@H]2CO2)cc1.Cc1ccc(OC[C@@H](O)CNC2CCN(C[C@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1.ClC[C@@H]1CO1.NC1CCN(C[C@H](O)COc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H32Cl2N2O4.C14H20Cl2N2O2.C10H12O3.C7H8O2.C3H5ClO/c1-17-2-4-21(5-3-17)31-15-19(29)13-27-18-8-10-28(11-9-18)14-20(30)16-32-22-6-7-23(25)24(26)12-22;15-13-2-1-12(7-14(13)16)20-9-11(19)8-18-5-3-10(17)4-6-18;1-11-8-2-4-9(5-3-8)12-6-10-7-13-10;1-9-7-4-2-6(8)3-5-7;4-1-3-2-5-3/h2-7,12,18-20,27,29-30H,8-11,13-16H2,1H3;1-2,7,10-11,19H,3-6,8-9,17H2;2-5,10H,6-7H2,1H3;2-5,8H,1H3;3H,1-2H2/t19-,20-;11-;10-;;3-/m001.1/s1
InChIKeyIUFDVUDMRJGMOB-HHSQQXBYSA-N
MW1199.53 g/mol
LogP9.19
Rot. Bonds22

About (2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane

(2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane (PubChem CID 158807134) has the molecular formula C58H77Cl5N4O12 and a molecular weight of 1199.53 g/mol. Its IUPAC name is (2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane.

Molecular Properties

Compound Name(2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane
PubChem CID158807134
Molecular FormulaC58H77Cl5N4O12
Molecular Weight1199.53 g/mol
Exact Mass1196.40
IUPAC Name(2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane
SMILESCOc1ccc(O)cc1.COc1ccc(OC[C@@H]2CO2)cc1.Cc1ccc(OC[C@@H](O)CNC2CCN(C[C@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1.ClC[C@@H]1CO1.NC1CCN(C[C@H](O)COc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H32Cl2N2O4.C14H20Cl2N2O2.C10H12O3.C7H8O2.C3H5ClO/c1-17-2-4-21(5-3-17)31-15-19(29)13-27-18-8-10-28(11-9-18)14-20(30)16-32-22-6-7-23(25)24(26)12-22;15-13-2-1-12(7-14(13)16)20-9-11(19)8-18-5-3-10(17)4-6-18;1-11-8-2-4-9(5-3-8)12-6-10-7-13-10;1-9-7-4-2-6(8)3-5-7;4-1-3-2-5-3/h2-7,12,18-20,27,29-30H,8-11,13-16H2,1H3;1-2,7,10-11,19H,3-6,8-9,17H2;2-5,10H,6-7H2,1H3;2-5,8H,1H3;3H,1-2H2/t19-,20-;11-;10-;;3-/m001.1/s1
InChIKeyIUFDVUDMRJGMOB-HHSQQXBYSA-N
XLogP9.19
TPSA205.89 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.53
LogP ≤ 59.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane with MolForge

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Related Compounds

(2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 138517951
(2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 138517895
(2R)-1-[[1-[(2S)-3-(3-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2S)-1-[[1-[(2S)-3-(3-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2R)-1-[[1-[(2R)-3-(3-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2S)-1-[[1-[(2R)-3-(3-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2S)-1-[[1-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 158244600
(2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol
CID 138517946
2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane
CID 157284008
1-(3,4-dichlorophenoxy)-1-[4-[[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]piperidin-1-yl]propan-2-ol
CID 138524402
1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 141041950
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
1-(4-methylphenoxy)-3-(oxan-4-ylamino)propan-2-ol;hydrochloride
CID 122714533
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide
CID 163879377
1-[(1-benzylpiperidin-4-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 3633998

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane?
The IUPAC name of (2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane (CID 158807134) is (2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane.
What is the SMILES notation for (2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane?
The canonical SMILES for (2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane is COc1ccc(O)cc1.COc1ccc(OC[C@@H]2CO2)cc1.Cc1ccc(OC[C@@H](O)CNC2CCN(C[C@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1.ClC[C@@H]1CO1.NC1CCN(C[C@H](O)COc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane?
The InChIKey is IUFDVUDMRJGMOB-HHSQQXBYSA-N. The full InChI is InChI=1S/C24H32Cl2N2O4.C14H20Cl2N2O2.C10H12O3.C7H8O2.C3H5ClO/c1-17-2-4-21(5-3-17)31-15-19(29)13-27-18-8-10-28(11-9-18)14-20(30)16-32-22-6-7-23(25)24(26)12-22;15-13-2-1-12(7-14(13)16)20-9-11(19)8-18-5-3-10(17)4-6-18;1-11-8-2-4-9(5-3-8)12-6-10-7-13-10;1-9-7-4-2-6(8)3-5-7;4-1-3-2-5-3/h2-7,12,18-20,27,29-30H,8-11,13-16H2,1H3;1-2,7,10-11,19H,3-6,8-9,17H2;2-5,10H,6-7H2,1H3;2-5,8H,1H3;3H,1-2H2/t19-,20-;11-;10-;;3-/m001.1/s1.
What are the key properties of (2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane?
(2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane has a molecular weight of 1199.53 g/mol, XLogP of 9.19, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-aminopiperidin-1-yl)-3-(3,4-dichlorophenoxy)propan-2-ol;(2S)-2-(chloromethyl)oxirane;(2S)-1-[[1-[(2S)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;4-methoxyphenol;(2S)-2-[(4-methoxyphenoxy)methyl]oxirane is sourced from PubChem (CID 158807134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).