(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide

C25H22ClN3O2 — CID 108827781

IUPAC(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H22ClN3O2/c1-31-24-13-12-22(26)14-23(24)28-25(30)21(15-27)18-29(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-14,18H,16-17H2,1H3,(H,28,30)/b21-18-
InChIKeyABIUFYORTWSKPS-UZYVYHOESA-N
MW431.92 g/mol
LogP5.40
Rot. Bonds8

About (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide

(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide (PubChem CID 108827781) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
PubChem CID108827781
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Name(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H22ClN3O2/c1-31-24-13-12-22(26)14-23(24)28-25(30)21(15-27)18-29(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-14,18H,16-17H2,1H3,(H,28,30)/b21-18-
InChIKeyABIUFYORTWSKPS-UZYVYHOESA-N
XLogP5.40
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827743
(Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827645
(Z)-2-cyano-3-(dibenzylamino)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828890
(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852663
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797
(Z)-3-[benzyl(ethyl)amino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824422
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108827636
(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843352
(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827711
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108827949
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108827631

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide (CID 108827781) is (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide?
The InChIKey is ABIUFYORTWSKPS-UZYVYHOESA-N. The full InChI is InChI=1S/C25H22ClN3O2/c1-31-24-13-12-22(26)14-23(24)28-25(30)21(15-27)18-29(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-14,18H,16-17H2,1H3,(H,28,30)/b21-18-.
What are the key properties of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide?
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide has a molecular weight of 431.92 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide is sourced from PubChem (CID 108827781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).