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

C29H39Cl2N3O2 — CID 19421923

IUPACN-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
SMILESCCCC(=O)N(CC)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H39Cl2N3O2/c1-4-9-28(35)34(5-2)25-15-18-33(19-16-25)17-14-24(23-12-13-26(30)27(31)20-23)21-32(3)29(36)22-10-7-6-8-11-22/h6-8,10-13,20,24-25H,4-5,9,14-19,21H2,1-3H3
InChIKeyVFAZLOMALGYRDX-UHFFFAOYSA-N
MW532.56 g/mol
LogP6.35
Rot. Bonds11

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

N-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide (PubChem CID 19421923) has the molecular formula C29H39Cl2N3O2 and a molecular weight of 532.56 g/mol. Its IUPAC name is N-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
PubChem CID19421923
Molecular FormulaC29H39Cl2N3O2
Molecular Weight532.56 g/mol
Exact Mass531.24
IUPAC NameN-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
SMILESCCCC(=O)N(CC)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H39Cl2N3O2/c1-4-9-28(35)34(5-2)25-15-18-33(19-16-25)17-14-24(23-12-13-26(30)27(31)20-23)21-32(3)29(36)22-10-7-6-8-11-22/h6-8,10-13,20,24-25H,4-5,9,14-19,21H2,1-3H3
InChIKeyVFAZLOMALGYRDX-UHFFFAOYSA-N
XLogP6.35
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The IUPAC name of N-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide (CID 19421923) is N-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The canonical SMILES for N-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide is CCCC(=O)N(CC)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The InChIKey is VFAZLOMALGYRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N3O2/c1-4-9-28(35)34(5-2)25-15-18-33(19-16-25)17-14-24(23-12-13-26(30)27(31)20-23)21-32(3)29(36)22-10-7-6-8-11-22/h6-8,10-13,20,24-25H,4-5,9,14-19,21H2,1-3H3.
What are the key properties of N-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
N-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide has a molecular weight of 532.56 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[butanoyl(ethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide is sourced from PubChem (CID 19421923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).