(Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

C18H17ClN4O — CID 108839813

IUPAC(Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C18H17ClN4O/c1-12-2-7-17(16(21)8-12)22-11-14(9-20)18(24)23-10-13-3-5-15(19)6-4-13/h2-8,11,22H,10,21H2,1H3,(H,23,24)/b14-11-
InChIKeyZCVJHHJCZCJWQY-KAMYIIQDSA-N
MW340.81 g/mol
LogP3.37
Rot. Bonds5

About (Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

(Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (PubChem CID 108839813) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is (Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
PubChem CID108839813
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name(Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C18H17ClN4O/c1-12-2-7-17(16(21)8-12)22-11-14(9-20)18(24)23-10-13-3-5-15(19)6-4-13/h2-8,11,22H,10,21H2,1H3,(H,23,24)/b14-11-
InChIKeyZCVJHHJCZCJWQY-KAMYIIQDSA-N
XLogP3.37
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2-bromo-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839801
(Z)-3-(5-chloro-2-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839591
(Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839617
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108839816
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108839743
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108839715
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108839528
(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 7459694
(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 108834231
(Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842194
(Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839601
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108839756

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (CID 108839813) is (Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is Cc1ccc(N/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)c(N)c1.
What is the InChIKey of (Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The InChIKey is ZCVJHHJCZCJWQY-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-12-2-7-17(16(21)8-12)22-11-14(9-20)18(24)23-10-13-3-5-15(19)6-4-13/h2-8,11,22H,10,21H2,1H3,(H,23,24)/b14-11-.
What are the key properties of (Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
(Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide has a molecular weight of 340.81 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108839813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).