(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide

C13H13Cl2N3O2 — CID 108827711

IUPAC(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\NCCCl
InChIInChI=1S/C13H13Cl2N3O2/c1-20-12-3-2-10(15)6-11(12)18-13(19)9(7-16)8-17-5-4-14/h2-3,6,8,17H,4-5H2,1H3,(H,18,19)/b9-8-
InChIKeyGLMMVXRSCNZSST-HJWRWDBZSA-N
MW314.17 g/mol
LogP2.52
Rot. Bonds6

About (Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide

(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 108827711) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is (Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID108827711
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\NCCCl
InChIInChI=1S/C13H13Cl2N3O2/c1-20-12-3-2-10(15)6-11(12)18-13(19)9(7-16)8-17-5-4-14/h2-3,6,8,17H,4-5H2,1H3,(H,18,19)/b9-8-
InChIKeyGLMMVXRSCNZSST-HJWRWDBZSA-N
XLogP2.52
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825474
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108827949
(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850364
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108827638
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108827702
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108850212
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108827636
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108827720
(Z)-3-(4-amino-2-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827724
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108827733
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide (CID 108827711) is (Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C(C#N)=C\NCCCl.
What is the InChIKey of (Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is GLMMVXRSCNZSST-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-20-12-3-2-10(15)6-11(12)18-13(19)9(7-16)8-17-5-4-14/h2-3,6,8,17H,4-5H2,1H3,(H,18,19)/b9-8-.
What are the key properties of (Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 314.17 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108827711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).