4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide

C26H27N3O4 — CID 34179073

IUPAC4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)ccc1OCC#N
InChIInChI=1S/C26H27N3O4/c1-32-24-16-18(4-12-23(24)33-15-14-27)5-13-25(30)29(22-10-11-22)17-19-2-6-20(7-3-19)26(31)28-21-8-9-21/h2-7,12-13,16,21-22H,8-11,15,17H2,1H3,(H,28,31)/b13-5+
InChIKeyMWWGHWKGQJXMAB-WLRTZDKTSA-N
MW445.52 g/mol
LogP3.69
Rot. Bonds10

About 4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide

4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide (PubChem CID 34179073) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
PubChem CID34179073
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)ccc1OCC#N
InChIInChI=1S/C26H27N3O4/c1-32-24-16-18(4-12-23(24)33-15-14-27)5-13-25(30)29(22-10-11-22)17-19-2-6-20(7-3-19)26(31)28-21-8-9-21/h2-7,12-13,16,21-22H,8-11,15,17H2,1H3,(H,28,31)/b13-5+
InChIKeyMWWGHWKGQJXMAB-WLRTZDKTSA-N
XLogP3.69
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34179282
(E)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 31748213
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34178930
(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 26534654
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 33339391
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42974225
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6214329
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3995694
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]benzamide
CID 34179087

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide (CID 34179073) is 4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide is COc1cc(/C=C/C(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)ccc1OCC#N.
What is the InChIKey of 4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The InChIKey is MWWGHWKGQJXMAB-WLRTZDKTSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-32-24-16-18(4-12-23(24)33-15-14-27)5-13-25(30)29(22-10-11-22)17-19-2-6-20(7-3-19)26(31)28-21-8-9-21/h2-7,12-13,16,21-22H,8-11,15,17H2,1H3,(H,28,31)/b13-5+.
What are the key properties of 4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide has a molecular weight of 445.52 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 34179073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).