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

C18H16N4O4 — CID 108853130

IUPAC(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccccc1CN/C=C(/C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O4/c1-26-17-5-3-2-4-13(17)11-20-12-14(10-19)18(23)21-15-6-8-16(9-7-15)22(24)25/h2-9,12,20H,11H2,1H3,(H,21,23)/b14-12-
InChIKeySYSMZNYVAZCXHN-OWBHPGMISA-N
MW352.35 g/mol
LogP2.74
Rot. Bonds7

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

(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 108853130) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
PubChem CID108853130
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccccc1CN/C=C(/C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O4/c1-26-17-5-3-2-4-13(17)11-20-12-14(10-19)18(23)21-15-6-8-16(9-7-15)22(24)25/h2-9,12,20H,11H2,1H3,(H,21,23)/b14-12-
InChIKeySYSMZNYVAZCXHN-OWBHPGMISA-N
XLogP2.74
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819300
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108853876
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853127
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852916
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108860546
(Z)-2-cyano-3-[(4-methylphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108852993
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108852081
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108858352
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853197
(Z)-2-cyano-N-(4-nitrophenyl)-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108852920
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108815281

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide (CID 108853130) is (Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide is COc1ccccc1CN/C=C(/C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is SYSMZNYVAZCXHN-OWBHPGMISA-N. The full InChI is InChI=1S/C18H16N4O4/c1-26-17-5-3-2-4-13(17)11-20-12-14(10-19)18(23)21-15-6-8-16(9-7-15)22(24)25/h2-9,12,20H,11H2,1H3,(H,21,23)/b14-12-.
What are the key properties of (Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 352.35 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).