N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone

C28H32N2O2 — CID 177369511

IUPACN-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone
SMILESCC(C)c1ccc(C2CCCCN2C(=O)c2ccccc2)cc1.O=CNc1ccccc1
InChIInChI=1S/C21H25NO.C7H7NO/c1-16(2)17-11-13-18(14-12-17)20-10-6-7-15-22(20)21(23)19-8-4-3-5-9-19;9-6-8-7-4-2-1-3-5-7/h3-5,8-9,11-14,16,20H,6-7,10,15H2,1-2H3;1-6H,(H,8,9)
InChIKeyXIANCTJIPOYPOW-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.43
Rot. Bonds5

About N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone

N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone (PubChem CID 177369511) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound NameN-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone
PubChem CID177369511
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC NameN-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone
SMILESCC(C)c1ccc(C2CCCCN2C(=O)c2ccccc2)cc1.O=CNc1ccccc1
InChIInChI=1S/C21H25NO.C7H7NO/c1-16(2)17-11-13-18(14-12-17)20-10-6-7-15-22(20)21(23)19-8-4-3-5-9-19;9-6-8-7-4-2-1-3-5-7/h3-5,8-9,11-14,16,20H,6-7,10,15H2,1-2H3;1-6H,(H,8,9)
InChIKeyXIANCTJIPOYPOW-UHFFFAOYSA-N
XLogP6.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl-(2-phenylpiperidin-1-yl)methanone;N-propan-2-ylformamide
CID 167491595
(2S)-2-amino-N-[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]propanamide
CID 119313132
(4-aminophenyl)-(2-phenylazepan-1-yl)methanone;hydrochloride
CID 119737788
[2-(furan-3-yl)piperidin-1-yl]-phenylmethanone
CID 102544350
[2-[6-(cyclopropylamino)-3-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 102540373
[2-[6-(2-methylpropylamino)-3-pyridinyl]pyrrolidin-1-yl]-phenylmethanone
CID 102540166
[2-(2-chlorophenyl)pyrrolidin-1-yl]-phenylmethanone
CID 61061635
2-methoxy-1-[(2R)-2-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethanone
CID 124514038
[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 116636276
phenyl-[(2R)-2-quinolin-6-ylpiperidin-1-yl]methanone
CID 124501089
(2-phenylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 119033998
[2-(2-anilino-3-pyridinyl)piperidin-1-yl]-phenylmethanone
CID 102540565

Frequently Asked Questions

What is the IUPAC name of N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone?
The IUPAC name of N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone (CID 177369511) is N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone?
The canonical SMILES for N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone is CC(C)c1ccc(C2CCCCN2C(=O)c2ccccc2)cc1.O=CNc1ccccc1.
What is the InChIKey of N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone?
The InChIKey is XIANCTJIPOYPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO.C7H7NO/c1-16(2)17-11-13-18(14-12-17)20-10-6-7-15-22(20)21(23)19-8-4-3-5-9-19;9-6-8-7-4-2-1-3-5-7/h3-5,8-9,11-14,16,20H,6-7,10,15H2,1-2H3;1-6H,(H,8,9).
What are the key properties of N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone?
N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone has a molecular weight of 428.58 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 177369511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).