N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide

C20H20ClN3O4 — CID 18859974

IUPACN-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N/C(=C/c1ccc(Cl)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O4/c1-20(2,3)19(26)23-17(11-13-7-9-14(21)10-8-13)18(25)22-15-5-4-6-16(12-15)24(27)28/h4-12H,1-3H3,(H,22,25)(H,23,26)/b17-11+
InChIKeyCFGMNPBVQQWYKO-GZTJUZNOSA-N
MW401.85 g/mol
LogP4.39
Rot. Bonds5

About N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide

N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide (PubChem CID 18859974) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
PubChem CID18859974
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC NameN-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N/C(=C/c1ccc(Cl)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O4/c1-20(2,3)19(26)23-17(11-13-7-9-14(21)10-8-13)18(25)22-15-5-4-6-16(12-15)24(27)28/h4-12H,1-3H3,(H,22,25)(H,23,26)/b17-11+
InChIKeyCFGMNPBVQQWYKO-GZTJUZNOSA-N
XLogP4.39
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18860088
5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497337
2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926207
2,2-dimethyl-N-[(E)-3-oxo-1-phenyl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]propanamide
CID 18859818
2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide
CID 18860056
2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide
CID 18859919
5-chloro-N-[(Z)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497339
5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 98442447
(Z)-2-acetamido-N-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17285820
2-acetamido-N-(3,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926208
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496987

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide (CID 18859974) is N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N/C(=C/c1ccc(Cl)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?
The InChIKey is CFGMNPBVQQWYKO-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-20(2,3)19(26)23-17(11-13-7-9-14(21)10-8-13)18(25)22-15-5-4-6-16(12-15)24(27)28/h4-12H,1-3H3,(H,22,25)(H,23,26)/b17-11+.
What are the key properties of N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?
N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide has a molecular weight of 401.85 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 18859974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).