1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide

C27H37N3O4 — CID 42865453

IUPAC1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1CC(C(=O)NCCc2ccccc2)CC(c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C27H37N3O4/c1-4-5-14-29-27(32)30-18-22(21-11-12-24(33-2)25(17-21)34-3)16-23(19-30)26(31)28-15-13-20-9-7-6-8-10-20/h6-12,17,22-23H,4-5,13-16,18-19H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyFQPMDXGPWHRENN-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.98
Rot. Bonds10

About 1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide

1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide (PubChem CID 42865453) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide
PubChem CID42865453
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1CC(C(=O)NCCc2ccccc2)CC(c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C27H37N3O4/c1-4-5-14-29-27(32)30-18-22(21-11-12-24(33-2)25(17-21)34-3)16-23(19-30)26(31)28-15-13-20-9-7-6-8-10-20/h6-12,17,22-23H,4-5,13-16,18-19H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyFQPMDXGPWHRENN-UHFFFAOYSA-N
XLogP3.98
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-benzyl-5-(3,4-dimethoxyphenyl)-1-N-ethylpiperidine-1,3-dicarboxamide
CID 46065367
(3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 93000799
5-(3,4-dimethoxyphenyl)-1-(ethylcarbamoyl)piperidine-3-carboxylic acid
CID 42865225
N-benzyl-1-(cyclopropanecarbonyl)-5-(3,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 46065112
(3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide
CID 92995666
(3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 93001938
(3R,5R)-1-N-(3-methoxyphenyl)-5-phenyl-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide
CID 92995542
(3S,5R)-1-(4-methoxybenzoyl)-5-phenyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92994736
(3R,5R)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-(4-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 92997182
(3R,5S)-1-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide
CID 92994853
1-(cyclopropanecarbonyl)-5-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 42865379
1-N,3-N-diethyl-5-phenylpiperidine-1,3-dicarboxamide
CID 42865414

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide?
The IUPAC name of 1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide (CID 42865453) is 1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for 1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide is CCCCNC(=O)N1CC(C(=O)NCCc2ccccc2)CC(c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide?
The InChIKey is FQPMDXGPWHRENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-4-5-14-29-27(32)30-18-22(21-11-12-24(33-2)25(17-21)34-3)16-23(19-30)26(31)28-15-13-20-9-7-6-8-10-20/h6-12,17,22-23H,4-5,13-16,18-19H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of 1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide?
1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide has a molecular weight of 467.61 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 42865453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).