(Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide

C21H22N4O5 — CID 46761048

IUPAC(Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCC(=O)Nc1cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(C)=O)ccc1C
InChIInChI=1S/C21H22N4O5/c1-4-20(27)24-18-12-16(9-8-13(18)2)23-21(28)19(22-14(3)26)11-15-6-5-7-17(10-15)25(29)30/h5-12H,4H2,1-3H3,(H,22,26)(H,23,28)(H,24,27)/b19-11-
InChIKeyGQPNGBKECGFXSZ-ODLFYWEKSA-N
MW410.43 g/mol
LogP3.37
Rot. Bonds7

About (Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide

(Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 46761048) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is (Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID46761048
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name(Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCC(=O)Nc1cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(C)=O)ccc1C
InChIInChI=1S/C21H22N4O5/c1-4-20(27)24-18-12-16(9-8-13(18)2)23-21(28)19(22-14(3)26)11-15-6-5-7-17(10-15)25(29)30/h5-12H,4H2,1-3H3,(H,22,26)(H,23,28)(H,24,27)/b19-11-
InChIKeyGQPNGBKECGFXSZ-ODLFYWEKSA-N
XLogP3.37
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.37
H-Bond Donors ≤ 53
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 (Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)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

(Z)-2-acetamido-N-(3-acetamido-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54777092
2-acetamido-N-(3,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926208
(Z)-2-acetamido-N-(2,4-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17285822
2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926207
(E)-2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 6232705
2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926309
2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 4205408
2-acetamido-N-(2-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926261
2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926247
2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 4949906
(E)-2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6235214
(Z)-2-acetamido-3-(3-nitrophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 43911521

Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 46761048) is (Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide is CCC(=O)Nc1cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(C)=O)ccc1C.
What is the InChIKey of (Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is GQPNGBKECGFXSZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-4-20(27)24-18-12-16(9-8-13(18)2)23-21(28)19(22-14(3)26)11-15-6-5-7-17(10-15)25(29)30/h5-12H,4H2,1-3H3,(H,22,26)(H,23,28)(H,24,27)/b19-11-.
What are the key properties of (Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
(Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 410.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 46761048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).