N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride

C26H27Cl3N2O2 — CID 22129672

IUPACN-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride
SMILESCl.O=C(NCC(c1ccc(Cl)c(Cl)c1)N1CCC(O)(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C26H26Cl2N2O2.ClH/c27-22-12-11-20(17-23(22)28)24(18-29-25(31)19-7-3-1-4-8-19)30-15-13-26(32,14-16-30)21-9-5-2-6-10-21;/h1-12,17,24,32H,13-16,18H2,(H,29,31);1H
InChIKeyNBXRWWWQECHCAA-UHFFFAOYSA-N
MW505.87 g/mol
LogP5.87
Rot. Bonds6

About N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride

N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride (PubChem CID 22129672) has the molecular formula C26H27Cl3N2O2 and a molecular weight of 505.87 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride
PubChem CID22129672
Molecular FormulaC26H27Cl3N2O2
Molecular Weight505.87 g/mol
Exact Mass504.11
IUPAC NameN-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride
SMILESCl.O=C(NCC(c1ccc(Cl)c(Cl)c1)N1CCC(O)(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C26H26Cl2N2O2.ClH/c27-22-12-11-20(17-23(22)28)24(18-29-25(31)19-7-3-1-4-8-19)30-15-13-26(32,14-16-30)21-9-5-2-6-10-21;/h1-12,17,24,32H,13-16,18H2,(H,29,31);1H
InChIKeyNBXRWWWQECHCAA-UHFFFAOYSA-N
XLogP5.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride
CID 67565856
N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 15434908
N-[2-(4-ethylpiperazin-1-yl)-2-phenylethyl]benzamide
CID 112504483
N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride
CID 67566765
3-chloro-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]benzamide
CID 112503169
3,4-dichloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 7972696
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745
N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide
CID 67566786
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 52985069
2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one
CID 67662811
3,4-dichloro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzamide
CID 40847530

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride (CID 22129672) is N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride is Cl.O=C(NCC(c1ccc(Cl)c(Cl)c1)N1CCC(O)(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride?
The InChIKey is NBXRWWWQECHCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O2.ClH/c27-22-12-11-20(17-23(22)28)24(18-29-25(31)19-7-3-1-4-8-19)30-15-13-26(32,14-16-30)21-9-5-2-6-10-21;/h1-12,17,24,32H,13-16,18H2,(H,29,31);1H.
What are the key properties of N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride?
N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride has a molecular weight of 505.87 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 22129672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).