(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide

C16H21NO3 — CID 104957085

IUPAC(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H21NO3/c1-20-15-9-5-2-6-12(15)10-11-16(19)17-13-7-3-4-8-14(13)18/h2,5-6,9-11,13-14,18H,3-4,7-8H2,1H3,(H,17,19)/b11-10+/t13-,14-/m0/s1
InChIKeyFNKLNNVMGAYBQF-NKVPIJFCSA-N
MW275.35 g/mol
LogP2.13
Rot. Bonds4

About (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 104957085) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID104957085
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H21NO3/c1-20-15-9-5-2-6-12(15)10-11-16(19)17-13-7-3-4-8-14(13)18/h2,5-6,9-11,13-14,18H,3-4,7-8H2,1H3,(H,17,19)/b11-10+/t13-,14-/m0/s1
InChIKeyFNKLNNVMGAYBQF-NKVPIJFCSA-N
XLogP2.13
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 ≤ 52.13
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-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104957071
(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide
CID 104957464
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 8004597
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 6979569
N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]cyclohexanecarbohydrazide
CID 927016
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
N-(2-hydroxycyclohexyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 76941549
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927946
(E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927217
(E)-N-(2-hydroxycyclopentyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 14967664
N-[(1R,2R)-2-hydroxycyclohexyl]-2,6-dimethoxybenzamide
CID 104928008

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 104957085) is (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is FNKLNNVMGAYBQF-NKVPIJFCSA-N. The full InChI is InChI=1S/C16H21NO3/c1-20-15-9-5-2-6-12(15)10-11-16(19)17-13-7-3-4-8-14(13)18/h2,5-6,9-11,13-14,18H,3-4,7-8H2,1H3,(H,17,19)/b11-10+/t13-,14-/m0/s1.
What are the key properties of (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 275.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 104957085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).