(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide

C13H15ClN4O — CID 108829577

IUPAC(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C\Nc1ccc(N)cc1Cl
InChIInChI=1S/C13H15ClN4O/c1-8(2)18-13(19)9(6-15)7-17-12-4-3-10(16)5-11(12)14/h3-5,7-8,17H,16H2,1-2H3,(H,18,19)/b9-7-
InChIKeyFRXCNBQRZOKGQZ-CLFYSBASSA-N
MW278.74 g/mol
LogP2.27
Rot. Bonds4

About (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide

(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 108829577) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID108829577
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C\Nc1ccc(N)cc1Cl
InChIInChI=1S/C13H15ClN4O/c1-8(2)18-13(19)9(6-15)7-17-12-4-3-10(16)5-11(12)14/h3-5,7-8,17H,16H2,1-2H3,(H,18,19)/b9-7-
InChIKeyFRXCNBQRZOKGQZ-CLFYSBASSA-N
XLogP2.27
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.27
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)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108829487
(Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842194
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108859233
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836632
(Z)-3-(4-amino-2-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827724
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108859211
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852979
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
CID 108859513
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829205
(Z)-2-cyano-N-propan-2-yl-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108829770
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852606
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide (CID 108829577) is (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(C#N)=C\Nc1ccc(N)cc1Cl.
What is the InChIKey of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is FRXCNBQRZOKGQZ-CLFYSBASSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-8(2)18-13(19)9(6-15)7-17-12-4-3-10(16)5-11(12)14/h3-5,7-8,17H,16H2,1-2H3,(H,18,19)/b9-7-.
What are the key properties of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 278.74 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108829577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).