(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide

C18H18N2O4 — CID 59578693

IUPAC(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NCc2ccc(C)o2)cc1OC
InChIInChI=1S/C18H18N2O4/c1-12-4-6-15(24-12)11-20-18(21)14(10-19)8-13-5-7-16(22-2)17(9-13)23-3/h4-9H,11H2,1-3H3,(H,20,21)/b14-8+
InChIKeyKFRLYZBHSOLXCW-RIYZIHGNSA-N
MW326.35 g/mol
LogP2.83
Rot. Bonds6

About (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide

(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide (PubChem CID 59578693) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
PubChem CID59578693
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NCc2ccc(C)o2)cc1OC
InChIInChI=1S/C18H18N2O4/c1-12-4-6-15(24-12)11-20-18(21)14(10-19)8-13-5-7-16(22-2)17(9-13)23-3/h4-9H,11H2,1-3H3,(H,20,21)/b14-8+
InChIKeyKFRLYZBHSOLXCW-RIYZIHGNSA-N
XLogP2.83
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182143
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 6521725
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19179820
[4-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 4816129
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide
CID 39974223
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 17278542
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
2-cyano-N-(furan-2-ylmethyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 4815927
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 19185406

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide (CID 59578693) is (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)NCc2ccc(C)o2)cc1OC.
What is the InChIKey of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide?
The InChIKey is KFRLYZBHSOLXCW-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12-4-6-15(24-12)11-20-18(21)14(10-19)8-13-5-7-16(22-2)17(9-13)23-3/h4-9H,11H2,1-3H3,(H,20,21)/b14-8+.
What are the key properties of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide?
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide has a molecular weight of 326.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 59578693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).