(E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide

C16H21NO3 — CID 103849225

IUPAC(E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC2(O)CCOC2)c(C)c1
InChIInChI=1S/C16H21NO3/c1-12-3-4-14(13(2)9-12)5-6-15(18)17-10-16(19)7-8-20-11-16/h3-6,9,19H,7-8,10-11H2,1-2H3,(H,17,18)/b6-5+
InChIKeyCRPQTRHLMYHYQV-AATRIKPKSA-N
MW275.35 g/mol
LogP1.58
Rot. Bonds4

About (E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide

(E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide (PubChem CID 103849225) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
PubChem CID103849225
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC2(O)CCOC2)c(C)c1
InChIInChI=1S/C16H21NO3/c1-12-3-4-14(13(2)9-12)5-6-15(18)17-10-16(19)7-8-20-11-16/h3-6,9,19H,7-8,10-11H2,1-2H3,(H,17,18)/b6-5+
InChIKeyCRPQTRHLMYHYQV-AATRIKPKSA-N
XLogP1.58
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 ≤ 51.58
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

3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide
CID 111486575
(E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849541
(E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103848739
(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 104709117
(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103849455
3-(2,4-dimethylphenoxy)-N-[(3-hydroxyoxolan-3-yl)methyl]propanamide
CID 103848868
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849127
3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
CID 78957059
(E)-3-(2,4-dimethylphenyl)-N-(4-hydroxybutyl)prop-2-enamide
CID 106842991
2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid
CID 106101904
1-(3,4-dimethylphenyl)-3-[[(3S)-3-hydroxyoxolan-3-yl]methyl]urea
CID 129397875
1-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-3-(2-methylphenyl)urea
CID 129397872

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide (CID 103849225) is (E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NCC2(O)CCOC2)c(C)c1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
The InChIKey is CRPQTRHLMYHYQV-AATRIKPKSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-3-4-14(13(2)9-12)5-6-15(18)17-10-16(19)7-8-20-11-16/h3-6,9,19H,7-8,10-11H2,1-2H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
(E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide has a molecular weight of 275.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 103849225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).