(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide

C17H13Cl2N3O — CID 108817193

IUPAC(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H13Cl2N3O/c1-11-2-5-14(6-3-11)22-17(23)12(9-20)10-21-16-8-13(18)4-7-15(16)19/h2-8,10,21H,1H3,(H,22,23)/b12-10-
InChIKeyCMXDDEWZMNVQAT-BENRWUELSA-N
MW346.22 g/mol
LogP4.76
Rot. Bonds4

About (Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide (PubChem CID 108817193) has the molecular formula C17H13Cl2N3O and a molecular weight of 346.22 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide
PubChem CID108817193
Molecular FormulaC17H13Cl2N3O
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H13Cl2N3O/c1-11-2-5-14(6-3-11)22-17(23)12(9-20)10-21-16-8-13(18)4-7-15(16)19/h2-8,10,21H,1H3,(H,22,23)/b12-10-
InChIKeyCMXDDEWZMNVQAT-BENRWUELSA-N
XLogP4.76
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817259
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2,5-dichloroanilino)prop-2-enamide
CID 108859256
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817414
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108829487
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855126
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,4-dimethylanilino)prop-2-enamide
CID 108821755
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide
CID 108822050
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858549
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823169

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide (CID 108817193) is (Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is CMXDDEWZMNVQAT-BENRWUELSA-N. The full InChI is InChI=1S/C17H13Cl2N3O/c1-11-2-5-14(6-3-11)22-17(23)12(9-20)10-21-16-8-13(18)4-7-15(16)19/h2-8,10,21H,1H3,(H,22,23)/b12-10-.
What are the key properties of (Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 346.22 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108817193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).