(E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide

C31H29N3O2 — CID 46052734

IUPAC(E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
SMILESCc1cccc(CN(C(=O)/C=C/c2ccccc2)c2ccc(CC(=O)NCc3ccncc3)cc2)c1
InChIInChI=1S/C31H29N3O2/c1-24-6-5-9-28(20-24)23-34(31(36)15-12-25-7-3-2-4-8-25)29-13-10-26(11-14-29)21-30(35)33-22-27-16-18-32-19-17-27/h2-20H,21-23H2,1H3,(H,33,35)/b15-12+
InChIKeyKKFDEVOSPQFMMB-NTCAYCPXSA-N
MW475.59 g/mol
LogP5.50
Rot. Bonds9

About (E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide

(E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 46052734) has the molecular formula C31H29N3O2 and a molecular weight of 475.59 g/mol. Its IUPAC name is (E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
PubChem CID46052734
Molecular FormulaC31H29N3O2
Molecular Weight475.59 g/mol
Exact Mass475.23
IUPAC Name(E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
SMILESCc1cccc(CN(C(=O)/C=C/c2ccccc2)c2ccc(CC(=O)NCc3ccncc3)cc2)c1
InChIInChI=1S/C31H29N3O2/c1-24-6-5-9-28(20-24)23-34(31(36)15-12-25-7-3-2-4-8-25)29-13-10-26(11-14-29)21-30(35)33-22-27-16-18-32-19-17-27/h2-20H,21-23H2,1H3,(H,33,35)/b15-12+
InChIKeyKKFDEVOSPQFMMB-NTCAYCPXSA-N
XLogP5.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957999
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 71957751
(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46046274
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 46052727
N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 71958009
N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46046272
(E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46056577
(E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 46052629
2-[4-[(2-methoxyacetyl)-[(3-methylphenyl)methyl]amino]phenyl]-N-[(3-methylphenyl)methyl]acetamide
CID 46046632
N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide
CID 71957930
N-[(4-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]propanamide
CID 46052427

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide (CID 46052734) is (E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide is Cc1cccc(CN(C(=O)/C=C/c2ccccc2)c2ccc(CC(=O)NCc3ccncc3)cc2)c1.
What is the InChIKey of (E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is KKFDEVOSPQFMMB-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H29N3O2/c1-24-6-5-9-28(20-24)23-34(31(36)15-12-25-7-3-2-4-8-25)29-13-10-26(11-14-29)21-30(35)33-22-27-16-18-32-19-17-27/h2-20H,21-23H2,1H3,(H,33,35)/b15-12+.
What are the key properties of (E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide?
(E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 475.59 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 46052734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).