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

C16H21NO2 — CID 104957464

IUPAC(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1/C=C/C(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H21NO2/c1-12-6-2-3-7-13(12)10-11-16(19)17-14-8-4-5-9-15(14)18/h2-3,6-7,10-11,14-15,18H,4-5,8-9H2,1H3,(H,17,19)/b11-10+/t14-,15-/m0/s1
InChIKeyIGTLKDNQOBRXJK-BWLFODOESA-N
MW259.35 g/mol
LogP2.43
Rot. Bonds3

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

(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide (PubChem CID 104957464) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide
PubChem CID104957464
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1/C=C/C(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H21NO2/c1-12-6-2-3-7-13(12)10-11-16(19)17-14-8-4-5-9-15(14)18/h2-3,6-7,10-11,14-15,18H,4-5,8-9H2,1H3,(H,17,19)/b11-10+/t14-,15-/m0/s1
InChIKeyIGTLKDNQOBRXJK-BWLFODOESA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 104957085
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
(E)-N-(4-hydroxycyclohexyl)-3-(2-methylphenyl)prop-2-enamide
CID 43389166
(E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927217
(E)-N-(2-hydroxycyclohexyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 55063839
4-[3-(2-methylphenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
CID 77115033
(E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide
CID 10360346
3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77109183
(E)-N-(2-hydroxycyclohexyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 55063743
N-(2-hydroxycyclohexyl)-3-thiophen-2-ylprop-2-enamide
CID 76941528
3-(furan-2-yl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941530
(E)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956851

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide (CID 104957464) is (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide is Cc1ccccc1/C=C/C(=O)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide?
The InChIKey is IGTLKDNQOBRXJK-BWLFODOESA-N. The full InChI is InChI=1S/C16H21NO2/c1-12-6-2-3-7-13(12)10-11-16(19)17-14-8-4-5-9-15(14)18/h2-3,6-7,10-11,14-15,18H,4-5,8-9H2,1H3,(H,17,19)/b11-10+/t14-,15-/m0/s1.
What are the key properties of (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide?
(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide has a molecular weight of 259.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 104957464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).