1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide

C27H36N2O2 — CID 129459434

IUPAC1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide
SMILESCCNC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C27H36N2O2/c1-5-28-25(31)27(15-17-29(18-16-27)24(30)20-26(2,3)4)19-22-13-9-10-14-23(22)21-11-7-6-8-12-21/h6-14H,5,15-20H2,1-4H3,(H,28,31)
InChIKeyXLPVDYPSEHXYIA-UHFFFAOYSA-N
MW420.60 g/mol
LogP5.08
Rot. Bonds6

About 1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide

1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 129459434) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide
PubChem CID129459434
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide
SMILESCCNC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C27H36N2O2/c1-5-28-25(31)27(15-17-29(18-16-27)24(30)20-26(2,3)4)19-22-13-9-10-14-23(22)21-11-7-6-8-12-21/h6-14H,5,15-20H2,1-4H3,(H,28,31)
InChIKeyXLPVDYPSEHXYIA-UHFFFAOYSA-N
XLogP5.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide (CID 129459434) is 1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide is CCNC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is XLPVDYPSEHXYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-5-28-25(31)27(15-17-29(18-16-27)24(30)20-26(2,3)4)19-22-13-9-10-14-23(22)21-11-7-6-8-12-21/h6-14H,5,15-20H2,1-4H3,(H,28,31).
What are the key properties of 1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide?
1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)-N-ethyl-4-[(2-phenylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 129459434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).