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

C16H21NO3 — CID 104630400

IUPAC(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NC2(CO)CCOCC2)c1
InChIInChI=1S/C16H21NO3/c1-13-3-2-4-14(11-13)5-6-15(19)17-16(12-18)7-9-20-10-8-16/h2-6,11,18H,7-10,12H2,1H3,(H,17,19)/b6-5+
InChIKeyLBTUMVRZBLRPOR-AATRIKPKSA-N
MW275.35 g/mol
LogP1.67
Rot. Bonds4

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

(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide (PubChem CID 104630400) 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-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide
PubChem CID104630400
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NC2(CO)CCOCC2)c1
InChIInChI=1S/C16H21NO3/c1-13-3-2-4-14(11-13)5-6-15(19)17-16(12-18)7-9-20-10-8-16/h2-6,11,18H,7-10,12H2,1H3,(H,17,19)/b6-5+
InChIKeyLBTUMVRZBLRPOR-AATRIKPKSA-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)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630601
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide
CID 103954316
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-pyridin-3-ylprop-2-enamide
CID 103954135
3-(3-chlorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945718
(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 115764671
(E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630693
(E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 103954326
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 104630543
N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 77065093
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-6-methylbenzamide
CID 106296589

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide (CID 104630400) is (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(/C=C/C(=O)NC2(CO)CCOCC2)c1.
What is the InChIKey of (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is LBTUMVRZBLRPOR-AATRIKPKSA-N. The full InChI is InChI=1S/C16H21NO3/c1-13-3-2-4-14(11-13)5-6-15(19)17-16(12-18)7-9-20-10-8-16/h2-6,11,18H,7-10,12H2,1H3,(H,17,19)/b6-5+.
What are the key properties of (E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide?
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-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-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 104630400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).