(Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide

C13H13Cl2N3O — CID 108820406

IUPAC(Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2N3O/c1-2-3-17-13(19)9(7-16)8-18-12-5-10(14)4-11(15)6-12/h4-6,8,18H,2-3H2,1H3,(H,17,19)/b9-8-
InChIKeyMSXVSWRQKSJBFA-HJWRWDBZSA-N
MW298.17 g/mol
LogP3.34
Rot. Bonds5

About (Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide

(Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide (PubChem CID 108820406) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide
PubChem CID108820406
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name(Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2N3O/c1-2-3-17-13(19)9(7-16)8-18-12-5-10(14)4-11(15)6-12/h4-6,8,18H,2-3H2,1H3,(H,17,19)/b9-8-
InChIKeyMSXVSWRQKSJBFA-HJWRWDBZSA-N
XLogP3.34
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.34
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)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide
CID 108820177
(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
CID 108820383
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-propylprop-2-enamide
CID 108820292
ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate
CID 108820173
(Z)-2-cyano-3-(4-phenoxyanilino)-N-propylprop-2-enamide
CID 108820241
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide
CID 108820496
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide
CID 108820252
(Z)-2-cyano-3-(2-ethylanilino)-N-propylprop-2-enamide
CID 108820394
(Z)-N-butyl-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108833646
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide
CID 108820379
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
CID 108820269

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide (CID 108820406) is (Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C\Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide?
The InChIKey is MSXVSWRQKSJBFA-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-2-3-17-13(19)9(7-16)8-18-12-5-10(14)4-11(15)6-12/h4-6,8,18H,2-3H2,1H3,(H,17,19)/b9-8-.
What are the key properties of (Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide?
(Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide has a molecular weight of 298.17 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide is sourced from PubChem (CID 108820406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).