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

C23H21N3O2 — CID 122462004

IUPAC(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccccc1
InChIInChI=1S/C23H21N3O2/c1-2-7-20(16-8-4-3-5-9-16)26-23(28)18(15-24)14-19-13-12-17-10-6-11-21(27)22(17)25-19/h3-6,8-14,20,27H,2,7H2,1H3,(H,26,28)/b18-14+
InChIKeyKZBNKEWYSUNYSG-NBVRZTHBSA-N
MW371.44 g/mol
LogP4.50
Rot. Bonds6

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

(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide (PubChem CID 122462004) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide
PubChem CID122462004
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccccc1
InChIInChI=1S/C23H21N3O2/c1-2-7-20(16-8-4-3-5-9-16)26-23(28)18(15-24)14-19-13-12-17-10-6-11-21(27)22(17)25-19/h3-6,8-14,20,27H,2,7H2,1H3,(H,26,28)/b18-14+
InChIKeyKZBNKEWYSUNYSG-NBVRZTHBSA-N
XLogP4.50
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.50
H-Bond Donors ≤ 52
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

(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide
CID 122462003
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
2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
CID 123267920
(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide
CID 56947534
(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
2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 66990023
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
(Z)-2-cyano-N-(1-phenylpropyl)-3-(thiadiazol-4-yl)prop-2-enamide
CID 166405025

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide (CID 122462004) is (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide is CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccccc1.
What is the InChIKey of (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide?
The InChIKey is KZBNKEWYSUNYSG-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-2-7-20(16-8-4-3-5-9-16)26-23(28)18(15-24)14-19-13-12-17-10-6-11-21(27)22(17)25-19/h3-6,8-14,20,27H,2,7H2,1H3,(H,26,28)/b18-14+.
What are the key properties of (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide?
(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide has a molecular weight of 371.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide is sourced from PubChem (CID 122462004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).