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

C29H39Cl2N3O2 — CID 19421929

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCN(C(=O)C(C)C)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H39Cl2N3O2/c1-5-34(28(35)21(2)3)25-14-17-33(18-15-25)16-13-24(23-11-12-26(30)27(31)19-23)20-32(4)29(36)22-9-7-6-8-10-22/h6-12,19,21,24-25H,5,13-18,20H2,1-4H3
InChIKeyXDBYJZDCTOLVDG-UHFFFAOYSA-N
MW532.56 g/mol
LogP6.21
Rot. Bonds10

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

N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 19421929) has the molecular formula C29H39Cl2N3O2 and a molecular weight of 532.56 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID19421929
Molecular FormulaC29H39Cl2N3O2
Molecular Weight532.56 g/mol
Exact Mass531.24
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCN(C(=O)C(C)C)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H39Cl2N3O2/c1-5-34(28(35)21(2)3)25-14-17-33(18-15-25)16-13-24(23-11-12-26(30)27(31)19-23)20-32(4)29(36)22-9-7-6-8-10-22/h6-12,19,21,24-25H,5,13-18,20H2,1-4H3
InChIKeyXDBYJZDCTOLVDG-UHFFFAOYSA-N
XLogP6.21
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]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-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 19421929) is N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide is CCN(C(=O)C(C)C)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is XDBYJZDCTOLVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N3O2/c1-5-34(28(35)21(2)3)25-14-17-33(18-15-25)16-13-24(23-11-12-26(30)27(31)19-23)20-32(4)29(36)22-9-7-6-8-10-22/h6-12,19,21,24-25H,5,13-18,20H2,1-4H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 532.56 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(2-methylpropanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 19421929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).