(E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide

C16H18N2O2 — CID 102684445

IUPAC(E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide
SMILESN#Cc1cccc(/C=C/C(=O)N(CCO)C2CCC2)c1
InChIInChI=1S/C16H18N2O2/c17-12-14-4-1-3-13(11-14)7-8-16(20)18(9-10-19)15-5-2-6-15/h1,3-4,7-8,11,15,19H,2,5-6,9-10H2/b8-7+
InChIKeyYJZMWIIDOMHGMC-BQYQJAHWSA-N
MW270.33 g/mol
LogP1.94
Rot. Bonds5

About (E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide

(E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide (PubChem CID 102684445) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide
PubChem CID102684445
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide
SMILESN#Cc1cccc(/C=C/C(=O)N(CCO)C2CCC2)c1
InChIInChI=1S/C16H18N2O2/c17-12-14-4-1-3-13(11-14)7-8-16(20)18(9-10-19)15-5-2-6-15/h1,3-4,7-8,11,15,19H,2,5-6,9-10H2/b8-7+
InChIKeyYJZMWIIDOMHGMC-BQYQJAHWSA-N
XLogP1.94
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-chlorophenyl)-N-cyclopropyl-N-(2-hydroxyethyl)prop-2-enamide
CID 43577307
(E)-N-cyclopropyl-3-(3-fluorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43577305
(E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 78869654
(E)-N-cyclobutyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 102684272
3-(3-cyanophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76939981
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
(E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide
CID 78864161
(E)-N-(2-cyanoethyl)-N-cyclopropyl-3-phenylprop-2-enamide
CID 60587560
N-(2-cyanoethyl)-N-cyclopropyl-3-phenylprop-2-enamide
CID 76870677
(E)-N-cyclobutyl-3-(2,3-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 102684628
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
(E)-3-(3-cyanophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43428090

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide (CID 102684445) is (E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide is N#Cc1cccc(/C=C/C(=O)N(CCO)C2CCC2)c1.
What is the InChIKey of (E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide?
The InChIKey is YJZMWIIDOMHGMC-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-12-14-4-1-3-13(11-14)7-8-16(20)18(9-10-19)15-5-2-6-15/h1,3-4,7-8,11,15,19H,2,5-6,9-10H2/b8-7+.
What are the key properties of (E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide?
(E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide has a molecular weight of 270.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 102684445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).