(Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide

C17H15BrN4O — CID 108818217

IUPAC(Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide
SMILESCc1cc(N/C=C(/C#N)C(=O)Nc2ccc(N)cc2)ccc1Br
InChIInChI=1S/C17H15BrN4O/c1-11-8-15(6-7-16(11)18)21-10-12(9-19)17(23)22-14-4-2-13(20)3-5-14/h2-8,10,21H,20H2,1H3,(H,22,23)/b12-10-
InChIKeyLEQZHQPECRTCRX-BENRWUELSA-N
MW371.24 g/mol
LogP3.80
Rot. Bonds4

About (Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide

(Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide (PubChem CID 108818217) has the molecular formula C17H15BrN4O and a molecular weight of 371.24 g/mol. Its IUPAC name is (Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide
PubChem CID108818217
Molecular FormulaC17H15BrN4O
Molecular Weight371.24 g/mol
Exact Mass370.04
IUPAC Name(Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide
SMILESCc1cc(N/C=C(/C#N)C(=O)Nc2ccc(N)cc2)ccc1Br
InChIInChI=1S/C17H15BrN4O/c1-11-8-15(6-7-16(11)18)21-10-12(9-19)17(23)22-14-4-2-13(20)3-5-14/h2-8,10,21H,20H2,1H3,(H,22,23)/b12-10-
InChIKeyLEQZHQPECRTCRX-BENRWUELSA-N
XLogP3.80
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815980
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855404
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849446
(Z)-N-(4-aminophenyl)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108818132
(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108818057
4-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819038
(Z)-N-(4-aminophenyl)-2-cyano-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108818080
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846089
4-[[(Z)-2-cyano-3-(3,4-dimethylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819202
3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108817923
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(Z)-N-(4-aminophenyl)-3-[(5-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108818266

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide (CID 108818217) is (Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide is Cc1cc(N/C=C(/C#N)C(=O)Nc2ccc(N)cc2)ccc1Br.
What is the InChIKey of (Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide?
The InChIKey is LEQZHQPECRTCRX-BENRWUELSA-N. The full InChI is InChI=1S/C17H15BrN4O/c1-11-8-15(6-7-16(11)18)21-10-12(9-19)17(23)22-14-4-2-13(20)3-5-14/h2-8,10,21H,20H2,1H3,(H,22,23)/b12-10-.
What are the key properties of (Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide?
(Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide has a molecular weight of 371.24 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108818217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).