(1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide

C20H27NO2 — CID 94626737

IUPAC(1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESCc1ccccc1C1(CNC(=O)[C@@H]2CC=CCC2)CCOCC1
InChIInChI=1S/C20H27NO2/c1-16-7-5-6-10-18(16)20(11-13-23-14-12-20)15-21-19(22)17-8-3-2-4-9-17/h2-3,5-7,10,17H,4,8-9,11-15H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyPPXWHXFGKZLZIS-QGZVFWFLSA-N
MW313.44 g/mol
LogP3.52
Rot. Bonds4

About (1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 94626737) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide
PubChem CID94626737
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESCc1ccccc1C1(CNC(=O)[C@@H]2CC=CCC2)CCOCC1
InChIInChI=1S/C20H27NO2/c1-16-7-5-6-10-18(16)20(11-13-23-14-12-20)15-21-19(22)17-8-3-2-4-9-17/h2-3,5-7,10,17H,4,8-9,11-15H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyPPXWHXFGKZLZIS-QGZVFWFLSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohexane-1-carboxamide
CID 119749802
3-amino-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119749801
(1S)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 94614538
N-[[4-(2-methylphenyl)oxan-4-yl]methyl]acetamide
CID 47071133
9-amino-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120987365
N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 86835660
2-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]oxane-3-carboxamide
CID 129000644
(1R)-N-[(4-hydroxyoxan-4-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 95986197
2-chloro-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]acetamide
CID 154856535
(1R)-N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 95984877
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]cyclopropanecarboxamide
CID 27449334
N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-2-phenoxyacetamide
CID 47071147

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide (CID 94626737) is (1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide is Cc1ccccc1C1(CNC(=O)[C@@H]2CC=CCC2)CCOCC1.
What is the InChIKey of (1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is PPXWHXFGKZLZIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27NO2/c1-16-7-5-6-10-18(16)20(11-13-23-14-12-20)15-21-19(22)17-8-3-2-4-9-17/h2-3,5-7,10,17H,4,8-9,11-15H2,1H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 313.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 94626737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).