1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide

C29H34N4O2 — CID 42868554

IUPAC1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
SMILESCc1cccc(C2CCC(C(=O)Nc3ccc(N(C)C)cc3)CN2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C29H34N4O2/c1-21-8-7-11-23(18-21)27-17-12-24(28(34)31-25-13-15-26(16-14-25)32(2)3)20-33(27)29(35)30-19-22-9-5-4-6-10-22/h4-11,13-16,18,24,27H,12,17,19-20H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyNJPYMKHMETVZFU-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.36
Rot. Bonds6

About 1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide

1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide (PubChem CID 42868554) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
PubChem CID42868554
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
SMILESCc1cccc(C2CCC(C(=O)Nc3ccc(N(C)C)cc3)CN2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C29H34N4O2/c1-21-8-7-11-23(18-21)27-17-12-24(28(34)31-25-13-15-26(16-14-25)32(2)3)20-33(27)29(35)30-19-22-9-5-4-6-10-22/h4-11,13-16,18,24,27H,12,17,19-20H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyNJPYMKHMETVZFU-UHFFFAOYSA-N
XLogP5.36
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-phenylpiperidine-1,3-dicarboxamide
CID 46069441
(3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 93328595
1-N-ethyl-3-N-(4-methoxyphenyl)-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 42849629
N-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 42869311
3-N-benzyl-1-N-ethyl-3-N-methyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 42849636
1-N-benzyl-3-N-(2,4-dimethoxyphenyl)-6-phenylpiperidine-1,3-dicarboxamide
CID 42868538
N-(3-methoxyphenyl)-6-(3-methylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 46071992
(3R,6S)-6-(3-methylphenyl)-1-(2-phenylacetyl)-N-prop-2-enylpiperidine-3-carboxamide
CID 93001712
6-(3-methylphenyl)-1-(2-phenylacetyl)-N-prop-2-enylpiperidine-3-carboxamide
CID 46071991
1-N-[(3-methylphenyl)methyl]-4-N-phenylcyclohexane-1,4-dicarboxamide
CID 109148085
1-[(4-methoxyphenyl)carbamoyl]-6-(3-methylphenyl)piperidine-3-carboxylic acid
CID 42849397
(3R,6S)-1-N-benzyl-6-phenyl-3-N-[(1S)-1-phenylethyl]piperidine-1,3-dicarboxamide
CID 99768177

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide?
The IUPAC name of 1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide (CID 42868554) is 1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for 1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide is Cc1cccc(C2CCC(C(=O)Nc3ccc(N(C)C)cc3)CN2C(=O)NCc2ccccc2)c1.
What is the InChIKey of 1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide?
The InChIKey is NJPYMKHMETVZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-21-8-7-11-23(18-21)27-17-12-24(28(34)31-25-13-15-26(16-14-25)32(2)3)20-33(27)29(35)30-19-22-9-5-4-6-10-22/h4-11,13-16,18,24,27H,12,17,19-20H2,1-3H3,(H,30,35)(H,31,34).
What are the key properties of 1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide?
1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide has a molecular weight of 470.62 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 42868554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).