(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide

C19H17Cl2N3O2 — CID 108826088

IUPAC(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NCCc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C19H17Cl2N3O2/c1-26-18-6-5-16(10-17(18)21)24-19(25)14(11-22)12-23-8-7-13-3-2-4-15(20)9-13/h2-6,9-10,12,23H,7-8H2,1H3,(H,24,25)/b14-12-
InChIKeyWNZBHLHFPWPTMZ-OWBHPGMISA-N
MW390.27 g/mol
LogP4.18
Rot. Bonds7

About (Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide

(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide (PubChem CID 108826088) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
PubChem CID108826088
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NCCc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C19H17Cl2N3O2/c1-26-18-6-5-16(10-17(18)21)24-19(25)14(11-22)12-23-8-7-13-3-2-4-15(20)9-13/h2-6,9-10,12,23H,7-8H2,1H3,(H,24,25)/b14-12-
InChIKeyWNZBHLHFPWPTMZ-OWBHPGMISA-N
XLogP4.18
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-N-(3-chloro-4-methoxyphenyl)-3-[2-(2-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826083
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815277
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108825900
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826084
3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108825748
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108815287
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815289
4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819377
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108827949
3-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819750
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842069
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825926

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide (CID 108826088) is (Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\NCCc2cccc(Cl)c2)cc1Cl.
What is the InChIKey of (Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide?
The InChIKey is WNZBHLHFPWPTMZ-OWBHPGMISA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c1-26-18-6-5-16(10-17(18)21)24-19(25)14(11-22)12-23-8-7-13-3-2-4-15(20)9-13/h2-6,9-10,12,23H,7-8H2,1H3,(H,24,25)/b14-12-.
What are the key properties of (Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide?
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide has a molecular weight of 390.27 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108826088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).