N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide

C28H28N2O2 — CID 71957911

IUPACN-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
SMILESCc1ccc(CN(C(=O)C=Cc2ccccc2)c2cccc(CC(=O)NC3CC3)c2)cc1
InChIInChI=1S/C28H28N2O2/c1-21-10-12-23(13-11-21)20-30(28(32)17-14-22-6-3-2-4-7-22)26-9-5-8-24(18-26)19-27(31)29-25-15-16-25/h2-14,17-18,25H,15-16,19-20H2,1H3,(H,29,31)
InChIKeyLAUBWSZKPGFLCZ-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.06
Rot. Bonds8

About N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide

N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide (PubChem CID 71957911) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
PubChem CID71957911
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC NameN-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
SMILESCc1ccc(CN(C(=O)C=Cc2ccccc2)c2cccc(CC(=O)NC3CC3)c2)cc1
InChIInChI=1S/C28H28N2O2/c1-21-10-12-23(13-11-21)20-30(28(32)17-14-22-6-3-2-4-7-22)26-9-5-8-24(18-26)19-27(31)29-25-15-16-25/h2-14,17-18,25H,15-16,19-20H2,1H3,(H,29,31)
InChIKeyLAUBWSZKPGFLCZ-UHFFFAOYSA-N
XLogP5.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957748
(E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46056577
N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide
CID 71957930
(E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46056572
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46056872
(E)-N-benzyl-N-[3-[2-[methyl(propyl)amino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 42859330
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 42859509
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 71957751
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 42859511
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957999
(E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46052734

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide (CID 71957911) is N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide is Cc1ccc(CN(C(=O)C=Cc2ccccc2)c2cccc(CC(=O)NC3CC3)c2)cc1.
What is the InChIKey of N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide?
The InChIKey is LAUBWSZKPGFLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-21-10-12-23(13-11-21)20-30(28(32)17-14-22-6-3-2-4-7-22)26-9-5-8-24(18-26)19-27(31)29-25-15-16-25/h2-14,17-18,25H,15-16,19-20H2,1H3,(H,29,31).
What are the key properties of N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide?
N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide has a molecular weight of 424.54 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71957911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).