N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide

C23H28N2O5 — CID 18860048

IUPACN-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide
SMILESCOc1cc(/C=C(/NC(=O)C(C)(C)C)C(=O)Nc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O5/c1-23(2,3)22(27)25-17(21(26)24-16-10-8-7-9-11-16)12-15-13-18(28-4)20(30-6)19(14-15)29-5/h7-14H,1-6H3,(H,24,26)(H,25,27)/b17-12+
InChIKeySDBGJHJQHAQTTO-SFQUDFHCSA-N
MW412.49 g/mol
LogP3.85
Rot. Bonds7

About N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide

N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide (PubChem CID 18860048) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide
PubChem CID18860048
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC NameN-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide
SMILESCOc1cc(/C=C(/NC(=O)C(C)(C)C)C(=O)Nc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O5/c1-23(2,3)22(27)25-17(21(26)24-16-10-8-7-9-11-16)12-15-13-18(28-4)20(30-6)19(14-15)29-5/h7-14H,1-6H3,(H,24,26)(H,25,27)/b17-12+
InChIKeySDBGJHJQHAQTTO-SFQUDFHCSA-N
XLogP3.85
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide
CID 18860055
N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 3335364
N-[(E)-1-(3,4-dimethoxyphenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18860017
N-[(Z)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094664
3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 22190591
3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22190521
2,2-dimethyl-N-[(E)-3-oxo-1-phenyl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]propanamide
CID 18859818
N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094670
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190594
N-[(Z)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094679
N-[(Z)-3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094668

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide (CID 18860048) is N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide is COc1cc(/C=C(/NC(=O)C(C)(C)C)C(=O)Nc2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide?
The InChIKey is SDBGJHJQHAQTTO-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-23(2,3)22(27)25-17(21(26)24-16-10-8-7-9-11-16)12-15-13-18(28-4)20(30-6)19(14-15)29-5/h7-14H,1-6H3,(H,24,26)(H,25,27)/b17-12+.
What are the key properties of N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide?
N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide has a molecular weight of 412.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 18860048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).