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

C28H38ClN5O2 — CID 51038249

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccncc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C28H38ClN5O2/c1-22-4-5-26(20-27(22)29)34(28(36)25-8-14-33(15-9-25)23(2)35)13-3-12-31-16-18-32(19-17-31)21-24-6-10-30-11-7-24/h4-7,10-11,20,25H,3,8-9,12-19,21H2,1-2H3
InChIKeyJGDKPXKBBKEBOH-UHFFFAOYSA-N
MW512.10 g/mol
LogP3.84
Rot. Bonds8

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

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 51038249) has the molecular formula C28H38ClN5O2 and a molecular weight of 512.10 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID51038249
Molecular FormulaC28H38ClN5O2
Molecular Weight512.10 g/mol
Exact Mass511.27
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccncc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C28H38ClN5O2/c1-22-4-5-26(20-27(22)29)34(28(36)25-8-14-33(15-9-25)23(2)35)13-3-12-31-16-18-32(19-17-31)21-24-6-10-30-11-7-24/h4-7,10-11,20,25H,3,8-9,12-19,21H2,1-2H3
InChIKeyJGDKPXKBBKEBOH-UHFFFAOYSA-N
XLogP3.84
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.10
LogP ≤ 53.84
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-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide (CID 51038249) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccncc3)CC2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is JGDKPXKBBKEBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O2/c1-22-4-5-26(20-27(22)29)34(28(36)25-8-14-33(15-9-25)23(2)35)13-3-12-31-16-18-32(19-17-31)21-24-6-10-30-11-7-24/h4-7,10-11,20,25H,3,8-9,12-19,21H2,1-2H3.
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 512.10 g/mol, XLogP of 3.84, 8 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-4-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 51038249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).