1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide

C23H36N4O2 — CID 42959855

IUPAC1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCCC(C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)C1
InChIInChI=1S/C23H36N4O2/c1-19-7-5-9-22(17-19)26-15-13-25(14-16-26)11-4-3-10-24-23(29)21-8-6-12-27(18-21)20(2)28/h5,7,9,17,21H,3-4,6,8,10-16,18H2,1-2H3,(H,24,29)
InChIKeyMCUKHTCKKNMHIS-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.27
Rot. Bonds7

About 1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide

1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide (PubChem CID 42959855) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide
PubChem CID42959855
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCCC(C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)C1
InChIInChI=1S/C23H36N4O2/c1-19-7-5-9-22(17-19)26-15-13-25(14-16-26)11-4-3-10-24-23(29)21-8-6-12-27(18-21)20(2)28/h5,7,9,17,21H,3-4,6,8,10-16,18H2,1-2H3,(H,24,29)
InChIKeyMCUKHTCKKNMHIS-UHFFFAOYSA-N
XLogP2.27
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide
CID 42957664
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide
CID 55671400
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 38441347
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
2-methyl-N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylamino]-3-oxopropyl]cyclopropane-1-carboxamide
CID 55662153
2-(2-chlorophenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopropane-1-carboxamide
CID 55662076
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 112822352
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
(3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 38441199
(3S)-1-acetyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 9039260
N-[2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927427

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide?
The IUPAC name of 1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide (CID 42959855) is 1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide?
The canonical SMILES for 1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide is CC(=O)N1CCCC(C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)C1.
What is the InChIKey of 1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide?
The InChIKey is MCUKHTCKKNMHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-19-7-5-9-22(17-19)26-15-13-25(14-16-26)11-4-3-10-24-23(29)21-8-6-12-27(18-21)20(2)28/h5,7,9,17,21H,3-4,6,8,10-16,18H2,1-2H3,(H,24,29).
What are the key properties of 1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide?
1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide has a molecular weight of 400.57 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide is sourced from PubChem (CID 42959855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).