(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C24H28N4O3 — CID 24535255

IUPAC(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(N3CCN(C)CC3)c(C)c2)ccc1OCC#N
InChIInChI=1S/C24H28N4O3/c1-18-16-20(6-7-21(18)28-13-11-27(2)12-14-28)26-24(29)9-5-19-4-8-22(31-15-10-25)23(17-19)30-3/h4-9,16-17H,11-15H2,1-3H3,(H,26,29)/b9-5+
InChIKeyCBQXOXOUMZMJEL-WEVVVXLNSA-N
MW420.51 g/mol
LogP3.31
Rot. Bonds7

About (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 24535255) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID24535255
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(N3CCN(C)CC3)c(C)c2)ccc1OCC#N
InChIInChI=1S/C24H28N4O3/c1-18-16-20(6-7-21(18)28-13-11-27(2)12-14-28)26-24(29)9-5-19-4-8-22(31-15-10-25)23(17-19)30-3/h4-9,16-17H,11-15H2,1-3H3,(H,26,29)/b9-5+
InChIKeyCBQXOXOUMZMJEL-WEVVVXLNSA-N
XLogP3.31
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75125064
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 78791975
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39727185
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4831078
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 6213157
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 84864497
1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide
CID 47092004
2-[4-[(E)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 18276523
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 26683538

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 24535255) is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(N3CCN(C)CC3)c(C)c2)ccc1OCC#N.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is CBQXOXOUMZMJEL-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-18-16-20(6-7-21(18)28-13-11-27(2)12-14-28)26-24(29)9-5-19-4-8-22(31-15-10-25)23(17-19)30-3/h4-9,16-17H,11-15H2,1-3H3,(H,26,29)/b9-5+.
What are the key properties of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 420.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 24535255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).