(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide

C23H20ClN3O — CID 122462003

IUPAC(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccccc1
InChIInChI=1S/C23H20ClN3O/c1-2-7-21(16-8-4-3-5-9-16)27-23(28)18(15-25)14-19-13-12-17-10-6-11-20(24)22(17)26-19/h3-6,8-14,21H,2,7H2,1H3,(H,27,28)/b18-14+
InChIKeyNRDUIGWJAOKTKS-NBVRZTHBSA-N
MW389.89 g/mol
LogP5.45
Rot. Bonds6

About (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide

(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide (PubChem CID 122462003) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide
PubChem CID122462003
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC Name(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccccc1
InChIInChI=1S/C23H20ClN3O/c1-2-7-21(16-8-4-3-5-9-16)27-23(28)18(15-25)14-19-13-12-17-10-6-11-20(24)22(17)26-19/h3-6,8-14,21H,2,7H2,1H3,(H,27,28)/b18-14+
InChIKeyNRDUIGWJAOKTKS-NBVRZTHBSA-N
XLogP5.45
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.45
H-Bond Donors ≤ 51
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'}

Analyze (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide
CID 122462004
2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide
CID 123441763
(E)-2-cyano-3-(6-iodo-2-pyridinyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 88571631
3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 91453719
(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide
CID 56947534
3-(8-chloroquinolin-2-yl)-2-cyano-N-[1-[4-[2-[2-[2-[2-cyano-3-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butylamino]-3-oxoprop-1-enyl]-8-hydroxyquinolin-6-yl]morpholin-4-yl]ethoxy]phenyl]butyl]prop-2-enamide
CID 123562006
2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
CID 123267920
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
CID 160654780
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
CID 59578751
methyl (4S)-4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-4-phenylbutanoate
CID 89014726
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide
CID 88569314
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
CID 24992578

Frequently Asked Questions

What is the IUPAC name of (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide (CID 122462003) is (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide is CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccccc1.
What is the InChIKey of (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide?
The InChIKey is NRDUIGWJAOKTKS-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H20ClN3O/c1-2-7-21(16-8-4-3-5-9-16)27-23(28)18(15-25)14-19-13-12-17-10-6-11-20(24)22(17)26-19/h3-6,8-14,21H,2,7H2,1H3,(H,27,28)/b18-14+.
What are the key properties of (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide?
(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide has a molecular weight of 389.89 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide is sourced from PubChem (CID 122462003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).