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

C23H27N3O7 — CID 18860055

IUPAC2,2-dimethyl-N-[(E)-3-(2-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)Nc2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C23H27N3O7/c1-23(2,3)22(28)25-16(21(27)24-15-9-7-8-10-17(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)/b16-11+
InChIKeyLPNKBJQLSRFHMI-LFIBNONCSA-N
MW457.48 g/mol
LogP3.76
Rot. Bonds8

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

2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide (PubChem CID 18860055) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide
PubChem CID18860055
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name2,2-dimethyl-N-[(E)-3-(2-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)Nc2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C23H27N3O7/c1-23(2,3)22(28)25-16(21(27)24-15-9-7-8-10-17(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)/b16-11+
InChIKeyLPNKBJQLSRFHMI-LFIBNONCSA-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

2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide
CID 18860056
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-(4-propan-2-ylphenyl)prop-1-en-2-yl]propanamide
CID 18859919
N-[(E)-1-(3,4-dimethoxyphenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18860017
2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 3692436
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
N'-(2-methoxy-5-methylphenyl)-N-(2-nitrophenyl)oxamide
CID 45000518
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 51057586
2,3,4-trimethoxy-N-(2-nitrophenyl)benzamide
CID 38112763
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 3335364
(Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2431849

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide (CID 18860055) is 2,2-dimethyl-N-[(E)-3-(2-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-(2-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(E)-3-(2-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)Nc2ccccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide?
The InChIKey is LPNKBJQLSRFHMI-LFIBNONCSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-23(2,3)22(28)25-16(21(27)24-15-9-7-8-10-17(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)/b16-11+.
What are the key properties of 2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide?
2,2-dimethyl-N-[(E)-3-(2-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-(2-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide is sourced from PubChem (CID 18860055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).