2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C20H18N4O6 — CID 3124739

IUPAC2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(N)=O)ccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C20H18N4O6/c1-12-3-5-15(24(27)28)9-16(12)23-19(25)11-30-17-6-4-13(8-18(17)29-2)7-14(10-21)20(22)26/h3-9H,11H2,1-2H3,(H2,22,26)(H,23,25)
InChIKeyJNUIWQPRCAYJEW-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.32
Rot. Bonds8

About 2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide

2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 3124739) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID3124739
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(N)=O)ccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C20H18N4O6/c1-12-3-5-15(24(27)28)9-16(12)23-19(25)11-30-17-6-4-13(8-18(17)29-2)7-14(10-21)20(22)26/h3-9H,11H2,1-2H3,(H2,22,26)(H,23,25)
InChIKeyJNUIWQPRCAYJEW-UHFFFAOYSA-N
XLogP2.32
TPSA157.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

(E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide
CID 29220744
(Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126274742
2-(4-cyano-2-methoxyphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 7252101
ethyl 2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1120225
(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126274124
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126012821
(E)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 126274192
2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 3134826
ethyl 2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1110154
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126230013
(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 19174150
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 3124739) is 2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide is COc1cc(C=C(C#N)C(N)=O)ccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is JNUIWQPRCAYJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-12-3-5-15(24(27)28)9-16(12)23-19(25)11-30-17-6-4-13(8-18(17)29-2)7-14(10-21)20(22)26/h3-9H,11H2,1-2H3,(H2,22,26)(H,23,25).
What are the key properties of 2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 410.39 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 3124739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).