(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide

C16H21NO3 — CID 103954316

IUPAC(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC2(CO)CCOCC2)cc1
InChIInChI=1S/C16H21NO3/c1-13-2-4-14(5-3-13)6-7-15(19)17-16(12-18)8-10-20-11-9-16/h2-7,18H,8-12H2,1H3,(H,17,19)/b7-6+
InChIKeySNUPFYHTWQNCHH-VOTSOKGWSA-N
MW275.35 g/mol
LogP1.67
Rot. Bonds4

About (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 103954316) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID103954316
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC2(CO)CCOCC2)cc1
InChIInChI=1S/C16H21NO3/c1-13-2-4-14(5-3-13)6-7-15(19)17-16(12-18)8-10-20-11-9-16/h2-7,18H,8-12H2,1H3,(H,17,19)/b7-6+
InChIKeySNUPFYHTWQNCHH-VOTSOKGWSA-N
XLogP1.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 104630400
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide
CID 76946111
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-pyridin-3-ylprop-2-enamide
CID 103954135
(E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630601
2-[1-[3-(4-methylphenyl)prop-2-enoylamino]cyclopentyl]acetic acid
CID 77058445
(E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630693
3-(4-bromophenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945789
(E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide
CID 115878274
(E)-N-[1-(hydroxymethyl)cyclobutyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 115878144
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 104630543
(E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 103954326
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide (CID 103954316) is (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC2(CO)CCOCC2)cc1.
What is the InChIKey of (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is SNUPFYHTWQNCHH-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-13-2-4-14(5-3-13)6-7-15(19)17-16(12-18)8-10-20-11-9-16/h2-7,18H,8-12H2,1H3,(H,17,19)/b7-6+.
What are the key properties of (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 275.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 103954316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).