(E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide

C16H22N2O2 — CID 115878274

IUPAC(E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide
SMILESCN(C)c1ccc(/C=C/C(=O)NC2(CO)CCC2)cc1
InChIInChI=1S/C16H22N2O2/c1-18(2)14-7-4-13(5-8-14)6-9-15(20)17-16(12-19)10-3-11-16/h4-9,19H,3,10-12H2,1-2H3,(H,17,20)/b9-6+
InChIKeyJNZHFAVBFGJCIK-RMKNXTFCSA-N
MW274.36 g/mol
LogP1.80
Rot. Bonds5

About (E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide

(E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide (PubChem CID 115878274) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide
PubChem CID115878274
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide
SMILESCN(C)c1ccc(/C=C/C(=O)NC2(CO)CCC2)cc1
InChIInChI=1S/C16H22N2O2/c1-18(2)14-7-4-13(5-8-14)6-9-15(20)17-16(12-19)10-3-11-16/h4-9,19H,3,10-12H2,1-2H3,(H,17,20)/b9-6+
InChIKeyJNZHFAVBFGJCIK-RMKNXTFCSA-N
XLogP1.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[1-(hydroxymethyl)cyclobutyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 115878144
3-(4-bromophenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945789
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide
CID 103954316
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide
CID 76946111
2-[1-[3-(4-methylphenyl)prop-2-enoylamino]cyclopentyl]acetic acid
CID 77058445
(E)-N-[1-(4-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 110440837
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 62523655
3-(3-chlorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945718
3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide
CID 73010677
(Z)-N-cycloheptyl-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 19167042
3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 115427323

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide (CID 115878274) is (E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide is CN(C)c1ccc(/C=C/C(=O)NC2(CO)CCC2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide?
The InChIKey is JNZHFAVBFGJCIK-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-18(2)14-7-4-13(5-8-14)6-9-15(20)17-16(12-19)10-3-11-16/h4-9,19H,3,10-12H2,1-2H3,(H,17,20)/b9-6+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide?
(E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide has a molecular weight of 274.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide is sourced from PubChem (CID 115878274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).