(E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide

C25H21N3O4 — CID 152921373

IUPAC(E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CN(Cc2ccccc2[N+](=O)[O-])C(=O)/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H21N3O4/c1-32-23-13-10-21(11-14-23)17-27(18-22-4-2-3-5-24(22)28(30)31)25(29)15-12-19-6-8-20(16-26)9-7-19/h2-15H,17-18H2,1H3/b15-12+
InChIKeyUJDTXTGILRKEBQ-NTCAYCPXSA-N
MW427.46 g/mol
LogP4.72
Rot. Bonds8

About (E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide

(E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide (PubChem CID 152921373) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is (E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
PubChem CID152921373
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name(E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CN(Cc2ccccc2[N+](=O)[O-])C(=O)/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H21N3O4/c1-32-23-13-10-21(11-14-23)17-27(18-22-4-2-3-5-24(22)28(30)31)25(29)15-12-19-6-8-20(16-26)9-7-19/h2-15H,17-18H2,1H3/b15-12+
InChIKeyUJDTXTGILRKEBQ-NTCAYCPXSA-N
XLogP4.72
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 55725992
N-benzyl-N-(cyclopropylmethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3346658
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
(E)-3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 8834576
1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea
CID 47028230
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 3941511
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 2534565
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide (CID 152921373) is (E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide is COc1ccc(CN(Cc2ccccc2[N+](=O)[O-])C(=O)/C=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of (E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide?
The InChIKey is UJDTXTGILRKEBQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-32-23-13-10-21(11-14-23)17-27(18-22-4-2-3-5-24(22)28(30)31)25(29)15-12-19-6-8-20(16-26)9-7-19/h2-15H,17-18H2,1H3/b15-12+.
What are the key properties of (E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide?
(E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide has a molecular weight of 427.46 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 152921373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).