3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride

C21H28ClN3O3 — CID 162667204

IUPAC3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride
SMILESCN(C)CC1CN(C(=O)Nc2ccccc2)CCC1(O)c1cccc(O)c1.Cl
InChIInChI=1S/C21H27N3O3.ClH/c1-23(2)14-17-15-24(20(26)22-18-8-4-3-5-9-18)12-11-21(17,27)16-7-6-10-19(25)13-16;/h3-10,13,17,25,27H,11-12,14-15H2,1-2H3,(H,22,26);1H
InChIKeyXIIXRLYEEBMXML-UHFFFAOYSA-N
MW405.93 g/mol
LogP3.12
Rot. Bonds4

About 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride

3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride (PubChem CID 162667204) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride
PubChem CID162667204
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride
SMILESCN(C)CC1CN(C(=O)Nc2ccccc2)CCC1(O)c1cccc(O)c1.Cl
InChIInChI=1S/C21H27N3O3.ClH/c1-23(2)14-17-15-24(20(26)22-18-8-4-3-5-9-18)12-11-21(17,27)16-7-6-10-19(25)13-16;/h3-10,13,17,25,27H,11-12,14-15H2,1-2H3,(H,22,26);1H
InChIKeyXIIXRLYEEBMXML-UHFFFAOYSA-N
XLogP3.12
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride?
The IUPAC name of 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride (CID 162667204) is 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride is CN(C)CC1CN(C(=O)Nc2ccccc2)CCC1(O)c1cccc(O)c1.Cl.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride?
The InChIKey is XIIXRLYEEBMXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.ClH/c1-23(2)14-17-15-24(20(26)22-18-8-4-3-5-9-18)12-11-21(17,27)16-7-6-10-19(25)13-16;/h3-10,13,17,25,27H,11-12,14-15H2,1-2H3,(H,22,26);1H.
What are the key properties of 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride?
3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 162667204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).