N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide

C27H35Cl2N3O2 — CID 22405753

IUPACN-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
SMILESCC(=O)NCCC1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H35Cl2N3O2/c1-20(33)30-14-10-21-11-15-32(16-12-21)17-13-24(23-8-9-25(28)26(29)18-23)19-31(2)27(34)22-6-4-3-5-7-22/h3-9,18,21,24H,10-17,19H2,1-2H3,(H,30,33)
InChIKeyGBOCBIASBIMNAJ-UHFFFAOYSA-N
MW504.50 g/mol
LogP5.48
Rot. Bonds10

About N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide

N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide (PubChem CID 22405753) has the molecular formula C27H35Cl2N3O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
PubChem CID22405753
Molecular FormulaC27H35Cl2N3O2
Molecular Weight504.50 g/mol
Exact Mass503.21
IUPAC NameN-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
SMILESCC(=O)NCCC1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H35Cl2N3O2/c1-20(33)30-14-10-21-11-15-32(16-12-21)17-13-24(23-8-9-25(28)26(29)18-23)19-31(2)27(34)22-6-4-3-5-7-22/h3-9,18,21,24H,10-17,19H2,1-2H3,(H,30,33)
InChIKeyGBOCBIASBIMNAJ-UHFFFAOYSA-N
XLogP5.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide with MolForge

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Related Compounds

Saredutant
CID 104974
Osanetant
CID 219077
Ssr 146977
CID 9938990
2,3-Dichloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(4-fluoro-phenyl)-ethyl]-benzamide
CID 73442861
N-[(4-chlorophenyl)methyl]-4-ethylbenzamide
CID 2097068
N-(1-(4-chlorophenyl)-3-(dimethylamino)propyl)-4-phenylbenzamide
CID 11663047
Benzamide derivative 11
CID 41306362
Benzamide derivative 8
CID 118607347
(4-Benzylpiperidin-1-yl)(3-chlorophenyl)methanone
CID 814705
3,4-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 2807080
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 9850582
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-hydroxypentan-3-yl)piperidin-1-yl]butyl]-N-methylbenzamide
CID 54537190

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The IUPAC name of N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide (CID 22405753) is N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The canonical SMILES for N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide is CC(=O)NCCC1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The InChIKey is GBOCBIASBIMNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O2/c1-20(33)30-14-10-21-11-15-32(16-12-21)17-13-24(23-8-9-25(28)26(29)18-23)19-31(2)27(34)22-6-4-3-5-7-22/h3-9,18,21,24H,10-17,19H2,1-2H3,(H,30,33).
What are the key properties of N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide has a molecular weight of 504.50 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide is sourced from PubChem (CID 22405753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).