2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide

C23H27N3O4 — CID 18859919

IUPAC2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide
SMILESCC(C)c1ccc(/C=C(/NC(=O)C(C)(C)C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H27N3O4/c1-15(2)17-12-10-16(11-13-17)14-19(25-22(28)23(3,4)5)21(27)24-18-8-6-7-9-20(18)26(29)30/h6-15H,1-5H3,(H,24,27)(H,25,28)/b19-14+
InChIKeyWEECTGSEJQGNEU-XMHGGMMESA-N
MW409.49 g/mol
LogP4.86
Rot. Bonds6

About 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide

2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide (PubChem CID 18859919) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide
PubChem CID18859919
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide
SMILESCC(C)c1ccc(/C=C(/NC(=O)C(C)(C)C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H27N3O4/c1-15(2)17-12-10-16(11-13-17)14-19(25-22(28)23(3,4)5)21(27)24-18-8-6-7-9-20(18)26(29)30/h6-15H,1-5H3,(H,24,27)(H,25,28)/b19-14+
InChIKeyWEECTGSEJQGNEU-XMHGGMMESA-N
XLogP4.86
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.86
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

2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide
CID 18860055
2,2-dimethyl-N-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide
CID 18859946
N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18859974
2,2-dimethyl-N-[(E)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]propanamide
CID 18859812
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
3-chloro-2,2-dimethyl-N-(2-nitrophenyl)propanamide
CID 63679610
N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18860088
N-[(E)-3-(methylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 1284675
N,N'-bis(2-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide
CID 2445487
(Z)-N-(2-methyl-3-nitrophenyl)-2,3-diphenylprop-2-enamide
CID 2190509
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
(Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108816487

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide (CID 18859919) is 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide is CC(C)c1ccc(/C=C(/NC(=O)C(C)(C)C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide?
The InChIKey is WEECTGSEJQGNEU-XMHGGMMESA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15(2)17-12-10-16(11-13-17)14-19(25-22(28)23(3,4)5)21(27)24-18-8-6-7-9-20(18)26(29)30/h6-15H,1-5H3,(H,24,27)(H,25,28)/b19-14+.
What are the key properties of 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide?
2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide has a molecular weight of 409.49 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide is sourced from PubChem (CID 18859919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).