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

C29H37ClN4O3 — CID 51038024

IUPAC1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(C(=O)c3ccccc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C29H37ClN4O3/c1-22-9-10-26(21-27(22)30)34(29(37)25-11-15-32(16-12-25)23(2)35)14-6-13-31-17-19-33(20-18-31)28(36)24-7-4-3-5-8-24/h3-5,7-10,21,25H,6,11-20H2,1-2H3
InChIKeyHOLZOPJNCDGTPR-UHFFFAOYSA-N
MW525.09 g/mol
LogP4.09
Rot. Bonds7

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

1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (PubChem CID 51038024) has the molecular formula C29H37ClN4O3 and a molecular weight of 525.09 g/mol. Its IUPAC name is 1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
PubChem CID51038024
Molecular FormulaC29H37ClN4O3
Molecular Weight525.09 g/mol
Exact Mass524.26
IUPAC Name1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(C(=O)c3ccccc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C29H37ClN4O3/c1-22-9-10-26(21-27(22)30)34(29(37)25-11-15-32(16-12-25)23(2)35)14-6-13-31-17-19-33(20-18-31)28(36)24-7-4-3-5-8-24/h3-5,7-10,21,25H,6,11-20H2,1-2H3
InChIKeyHOLZOPJNCDGTPR-UHFFFAOYSA-N
XLogP4.09
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.09
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tak-220
CID 5275766
1-(3-Chlorophenyl)-4-(3,4-dimethylbenzoyl)piperazine
CID 788974
1-(3-Chlorophenyl)-4-(4-methylbenzoyl)piperazine
CID 749123
4-(3-Chlorophenyl)piperazinyl 3-methylphenyl ketone
CID 4006554
1-acetyl-N-{3-[4-(4-carbamoylbenzyl)piperidin-1-yl]propyl}-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 5275765
1-(4-Chlorobenzoyl)-4-(4-chlorophenyl)piperazine
CID 897167
Methanone, (4-chlorophenyl)[4-(4-fluorophenyl)-1-piperazinyl]-
CID 720118
1-{4-[4-(3-Chlorobenzoyl)piperazin-1-Yl]phenyl}ethanone
CID 8866783
1-(3-Chlorophenyl)-4-(4-fluorobenzoyl)piperazine
CID 681767
1-(3-Chlorophenyl)-4-[(3-chlorophenyl)carbonyl]piperazine
CID 702506
(2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)-1-piperidyl]-1-piperidyl]methanone
CID 3008923
1-(3-Chloro-4-methylphenyl)-4-(3-nitrobenzoyl)piperazine
CID 1260039

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (CID 51038024) is 1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCN(C(=O)c3ccccc3)CC2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?
The InChIKey is HOLZOPJNCDGTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O3/c1-22-9-10-26(21-27(22)30)34(29(37)25-11-15-32(16-12-25)23(2)35)14-6-13-31-17-19-33(20-18-31)28(36)24-7-4-3-5-8-24/h3-5,7-10,21,25H,6,11-20H2,1-2H3.
What are the key properties of 1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?
1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide has a molecular weight of 525.09 g/mol, XLogP of 4.09, 7 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-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 51038024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).