(E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide

C16H23NO2 — CID 103713336

IUPAC(E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide
SMILESCCCC(C)(O)CNC(=O)/C=C/c1cccc(C)c1
InChIInChI=1S/C16H23NO2/c1-4-10-16(3,19)12-17-15(18)9-8-14-7-5-6-13(2)11-14/h5-9,11,19H,4,10,12H2,1-3H3,(H,17,18)/b9-8+
InChIKeyUTNUZYPGMBSVKO-CMDGGOBGSA-N
MW261.37 g/mol
LogP2.68
Rot. Bonds6

About (E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide

(E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide (PubChem CID 103713336) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide
PubChem CID103713336
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide
SMILESCCCC(C)(O)CNC(=O)/C=C/c1cccc(C)c1
InChIInChI=1S/C16H23NO2/c1-4-10-16(3,19)12-17-15(18)9-8-14-7-5-6-13(2)11-14/h5-9,11,19H,4,10,12H2,1-3H3,(H,17,18)/b9-8+
InChIKeyUTNUZYPGMBSVKO-CMDGGOBGSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-hydroxy-2-methylpentyl)-3-(2-methylphenyl)prop-2-enamide
CID 103712889
(E)-3-(2-bromophenyl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713244
(E)-N-(2-hydroxy-2-methylpentyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 113246004
(E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
CID 106254784
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713325
(E)-3-(3-aminophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)prop-2-enamide
CID 106247615
(E)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(3-methylphenyl)prop-2-enamide
CID 30888907
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
N-(3-ethoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 102603478
(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
CID 108934921
N-(2-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77056258
4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 76931821

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide (CID 103713336) is (E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide is CCCC(C)(O)CNC(=O)/C=C/c1cccc(C)c1.
What is the InChIKey of (E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is UTNUZYPGMBSVKO-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-10-16(3,19)12-17-15(18)9-8-14-7-5-6-13(2)11-14/h5-9,11,19H,4,10,12H2,1-3H3,(H,17,18)/b9-8+.
What are the key properties of (E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide?
(E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 261.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 103713336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).