(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

C23H19N5O4 — CID 108852679

IUPAC(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C23H19N5O4/c1-32-22-13-20(28(30)31)11-12-21(22)27-23(29)16(14-24)15-25-17-7-9-19(10-8-17)26-18-5-3-2-4-6-18/h2-13,15,25-26H,1H3,(H,27,29)/b16-15-
InChIKeyUVTWHLVEOPPNSU-NXVVXOECSA-N
MW429.44 g/mol
LogP4.81
Rot. Bonds8

About (Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (PubChem CID 108852679) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is (Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
PubChem CID108852679
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C23H19N5O4/c1-32-22-13-20(28(30)31)11-12-21(22)27-23(29)16(14-24)15-25-17-7-9-19(10-8-17)26-18-5-3-2-4-6-18/h2-13,15,25-26H,1H3,(H,27,29)/b16-15-
InChIKeyUVTWHLVEOPPNSU-NXVVXOECSA-N
XLogP4.81
TPSA129.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'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

(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108852708
(Z)-2-cyano-3-(3,4-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852659
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852599
(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849614
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108852839
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108856691
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852606
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108827707

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (CID 108852679) is (Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is COc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of (Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The InChIKey is UVTWHLVEOPPNSU-NXVVXOECSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-32-22-13-20(28(30)31)11-12-21(22)27-23(29)16(14-24)15-25-17-7-9-19(10-8-17)26-18-5-3-2-4-6-18/h2-13,15,25-26H,1H3,(H,27,29)/b16-15-.
What are the key properties of (Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide has a molecular weight of 429.44 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108852679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).