1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

C29H39ClN4O2 — CID 51038023

IUPAC1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C29H39ClN4O2/c1-23-9-10-27(21-28(23)30)34(29(36)26-11-15-33(16-12-26)24(2)35)14-6-13-31-17-19-32(20-18-31)22-25-7-4-3-5-8-25/h3-5,7-10,21,26H,6,11-20,22H2,1-2H3
InChIKeyLMUVEBQDMVQESZ-UHFFFAOYSA-N
MW511.11 g/mol
LogP4.45
Rot. Bonds8

About 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (PubChem CID 51038023) has the molecular formula C29H39ClN4O2 and a molecular weight of 511.11 g/mol. Its IUPAC name is 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
PubChem CID51038023
Molecular FormulaC29H39ClN4O2
Molecular Weight511.11 g/mol
Exact Mass510.28
IUPAC Name1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C29H39ClN4O2/c1-23-9-10-27(21-28(23)30)34(29(36)26-11-15-33(16-12-26)24(2)35)14-6-13-31-17-19-32(20-18-31)22-25-7-4-3-5-8-25/h3-5,7-10,21,26H,6,11-20,22H2,1-2H3
InChIKeyLMUVEBQDMVQESZ-UHFFFAOYSA-N
XLogP4.45
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.11
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (CID 51038023) is 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?
The InChIKey is LMUVEBQDMVQESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN4O2/c1-23-9-10-27(21-28(23)30)34(29(36)26-11-15-33(16-12-26)24(2)35)14-6-13-31-17-19-32(20-18-31)22-25-7-4-3-5-8-25/h3-5,7-10,21,26H,6,11-20,22H2,1-2H3.
What are the key properties of 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?
1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide has a molecular weight of 511.11 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 51038023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).