3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide

C16H21NO2 — CID 78956577

IUPAC3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
SMILESCCc1ccc(C=CC(=O)NCC2(C)COC2)cc1
InChIInChI=1S/C16H21NO2/c1-3-13-4-6-14(7-5-13)8-9-15(18)17-10-16(2)11-19-12-16/h4-9H,3,10-12H2,1-2H3,(H,17,18)
InChIKeyNXKDUSKEKNUUDJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.41
Rot. Bonds5

About 3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide

3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide (PubChem CID 78956577) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
PubChem CID78956577
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
SMILESCCc1ccc(C=CC(=O)NCC2(C)COC2)cc1
InChIInChI=1S/C16H21NO2/c1-3-13-4-6-14(7-5-13)8-9-15(18)17-10-16(2)11-19-12-16/h4-9H,3,10-12H2,1-2H3,(H,17,18)
InChIKeyNXKDUSKEKNUUDJ-UHFFFAOYSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
(E)-3-(4-aminophenyl)-N-[(1-methylcyclobutyl)methyl]prop-2-enamide
CID 114107791
ethyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate
CID 60817403
3-(4-ethylphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055669
3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 76873451
3-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide
CID 106166029
3-(4-ethylphenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112880
N-(1,3-dihydroxypropan-2-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 77064988
(Z)-N-cyclooctyl-3-(4-ethylphenyl)prop-2-enamide
CID 19579728
3-(4-ethylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide
CID 77024262
(E)-3-(4-ethylphenyl)prop-2-enamide
CID 19347567
(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 9426898

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide (CID 78956577) is 3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide is CCc1ccc(C=CC(=O)NCC2(C)COC2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide?
The InChIKey is NXKDUSKEKNUUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-13-4-6-14(7-5-13)8-9-15(18)17-10-16(2)11-19-12-16/h4-9H,3,10-12H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide?
3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide has a molecular weight of 259.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 78956577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).