1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide

C27H36ClN5O2 — CID 51038476

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(c3ccccn3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C27H36ClN5O2/c1-21-7-8-24(20-25(21)28)33(27(35)23-9-14-31(15-10-23)22(2)34)13-5-12-30-16-18-32(19-17-30)26-6-3-4-11-29-26/h3-4,6-8,11,20,23H,5,9-10,12-19H2,1-2H3
InChIKeyVSQMEFANTFPKEW-UHFFFAOYSA-N
MW498.07 g/mol
LogP3.85
Rot. Bonds7

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 51038476) has the molecular formula C27H36ClN5O2 and a molecular weight of 498.07 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID51038476
Molecular FormulaC27H36ClN5O2
Molecular Weight498.07 g/mol
Exact Mass497.26
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(c3ccccn3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C27H36ClN5O2/c1-21-7-8-24(20-25(21)28)33(27(35)23-9-14-31(15-10-23)22(2)34)13-5-12-30-16-18-32(19-17-30)26-6-3-4-11-29-26/h3-4,6-8,11,20,23H,5,9-10,12-19H2,1-2H3
InChIKeyVSQMEFANTFPKEW-UHFFFAOYSA-N
XLogP3.85
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide (CID 51038476) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCN(c3ccccn3)CC2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is VSQMEFANTFPKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O2/c1-21-7-8-24(20-25(21)28)33(27(35)23-9-14-31(15-10-23)22(2)34)13-5-12-30-16-18-32(19-17-30)26-6-3-4-11-29-26/h3-4,6-8,11,20,23H,5,9-10,12-19H2,1-2H3.
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 498.07 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 51038476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).