2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide

C23H27N3O7 — CID 18860056

IUPAC2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide
SMILESCOc1cc(/C=C(/NC(=O)C(C)(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O7/c1-23(2,3)22(28)25-17(21(27)24-15-7-9-16(10-8-15)26(29)30)11-14-12-18(31-4)20(33-6)19(13-14)32-5/h7-13H,1-6H3,(H,24,27)(H,25,28)/b17-11+
InChIKeyMZPSNOJZPNXOPK-GZTJUZNOSA-N
MW457.48 g/mol
LogP3.76
Rot. Bonds8

About 2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide

2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide (PubChem CID 18860056) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide
PubChem CID18860056
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide
SMILESCOc1cc(/C=C(/NC(=O)C(C)(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O7/c1-23(2,3)22(28)25-17(21(27)24-15-7-9-16(10-8-15)26(29)30)11-14-12-18(31-4)20(33-6)19(13-14)32-5/h7-13H,1-6H3,(H,24,27)(H,25,28)/b17-11+
InChIKeyMZPSNOJZPNXOPK-GZTJUZNOSA-N
XLogP3.76
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18860048
2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide
CID 18860055
N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18860088
N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18859974
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497448
N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 3335364
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
N-[(E)-1-(3,4-dimethoxyphenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18860017
(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 20834842
5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497386
4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497449

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide (CID 18860056) is 2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide is COc1cc(/C=C(/NC(=O)C(C)(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC.
What is the InChIKey of 2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide?
The InChIKey is MZPSNOJZPNXOPK-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-23(2,3)22(28)25-17(21(27)24-15-7-9-16(10-8-15)26(29)30)11-14-12-18(31-4)20(33-6)19(13-14)32-5/h7-13H,1-6H3,(H,24,27)(H,25,28)/b17-11+.
What are the key properties of 2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide?
2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide has a molecular weight of 457.48 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide is sourced from PubChem (CID 18860056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).