N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide

C25H32Cl2N2O2 — CID 22405732

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxyethyl)piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCC(C1CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)O
InChIInChI=1S/C25H32Cl2N2O2/c1-18(30)19-10-13-29(14-11-19)15-12-22(21-8-9-23(26)24(27)16-21)17-28(2)25(31)20-6-4-3-5-7-20/h3-9,16,18-19,22,30H,10-15,17H2,1-2H3
InChIKeyPEWKICBBWGQLAD-UHFFFAOYSA-N
MW463.40 g/mol
LogP5.30
Rot. Bonds8

About N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide

N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide (PubChem CID 22405732) has the molecular formula C25H32Cl2N2O2 and a molecular weight of 463.40 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxyethyl)piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide
PubChem CID22405732
Molecular FormulaC25H32Cl2N2O2
Molecular Weight463.40 g/mol
Exact Mass462.18
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxyethyl)piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCC(C1CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)O
InChIInChI=1S/C25H32Cl2N2O2/c1-18(30)19-10-13-29(14-11-19)15-12-22(21-8-9-23(26)24(27)16-21)17-28(2)25(31)20-6-4-3-5-7-20/h3-9,16,18-19,22,30H,10-15,17H2,1-2H3
InChIKeyPEWKICBBWGQLAD-UHFFFAOYSA-N
XLogP5.30
TPSA43.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity550

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Saredutant
CID 104974
Benzamide,N-[4-[4-(acetylamino)-4-phenyl-1-piperidinyl]-2-(3,4-dichlorophenyl)butyl]-N-methyl-
CID 9850582
N-[2-(3,4-Dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidino)butyl]-N-methylbenzamide
CID 18964186
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-hydroxypentan-3-yl)piperidin-1-yl]butyl]-N-methylbenzamide
CID 54537190
N-[2-(3,4-Dichloro-phenyl)-4-(4-phenyl-piperidin-1-yl)-butyl]-N-methyl-benzamide
CID 9849962
N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-ethyl-1-hydroxy-propyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide
CID 9914111
N-[2-(3,4-Dichloro-phenyl)-4-(3-morpholin-4-yl-azetidin-1-yl)-butyl]-N-methyl-benzamide
CID 10005190
1-(1-{3-[1-Benzoyl-3-(3,4-dichloro-phenyl)-piperidin-3-yl]-propyl}-4-phenyl-piperidin-4-yl)-ethanone
CID 10393390
4-[(3,4-Dichloro-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 11796211
N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide
CID 22405734
N-[2-(3,4-dichlorophenyl)-4-[4-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide
CID 22405735
N-{2-(3,4-Dichloro-phenyl)-4-[4-(2-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide
CID 22405743

Frequently Asked Questions

What is the IUPAC name of N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide?
The IUPAC name of N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide (CID 22405732) is N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxyethyl)piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide?
The canonical SMILES for N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide is CC(C1CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)O.
What is the InChIKey of N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide?
The InChIKey is PEWKICBBWGQLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2/c1-18(30)19-10-13-29(14-11-19)15-12-22(21-8-9-23(26)24(27)16-21)17-28(2)25(31)20-6-4-3-5-7-20/h3-9,16,18-19,22,30H,10-15,17H2,1-2H3.
What are the key properties of N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide?
N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide has a molecular weight of 463.40 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide is sourced from PubChem (CID 22405732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).