(Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide

C18H18N4O2 — CID 108818245

IUPAC(Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
SMILESCOc1cccc(CN/C=C(/C#N)C(=O)Nc2ccc(N)cc2)c1
InChIInChI=1S/C18H18N4O2/c1-24-17-4-2-3-13(9-17)11-21-12-14(10-19)18(23)22-16-7-5-15(20)6-8-16/h2-9,12,21H,11,20H2,1H3,(H,22,23)/b14-12-
InChIKeyIJMRXRYWUIRCOH-OWBHPGMISA-N
MW322.37 g/mol
LogP2.41
Rot. Bonds6

About (Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide

(Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide (PubChem CID 108818245) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
PubChem CID108818245
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
SMILESCOc1cccc(CN/C=C(/C#N)C(=O)Nc2ccc(N)cc2)c1
InChIInChI=1S/C18H18N4O2/c1-24-17-4-2-3-13(9-17)11-21-12-14(10-19)18(23)22-16-7-5-15(20)6-8-16/h2-9,12,21H,11,20H2,1H3,(H,22,23)/b14-12-
InChIKeyIJMRXRYWUIRCOH-OWBHPGMISA-N
XLogP2.41
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(4-methylphenyl)prop-2-enamide
CID 108817499
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853567
(Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108856562
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824956
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833136
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108850220
(Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108833876
(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108817977
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849850
(Z)-2-cyano-N-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylamino]prop-2-enamide
CID 108851820
(Z)-N-(4-bromophenyl)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108816011
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815277

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide (CID 108818245) is (Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide is COc1cccc(CN/C=C(/C#N)C(=O)Nc2ccc(N)cc2)c1.
What is the InChIKey of (Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide?
The InChIKey is IJMRXRYWUIRCOH-OWBHPGMISA-N. The full InChI is InChI=1S/C18H18N4O2/c1-24-17-4-2-3-13(9-17)11-21-12-14(10-19)18(23)22-16-7-5-15(20)6-8-16/h2-9,12,21H,11,20H2,1H3,(H,22,23)/b14-12-.
What are the key properties of (Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide?
(Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide has a molecular weight of 322.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108818245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).