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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).