[cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate

C22H25NO4 — CID 69175835

IUPAC[cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate
SMILESO=C(NCC1CCCCC1)OC(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO4/c24-20(18-12-6-2-7-13-18)26-21(19-14-8-3-9-15-19)27-22(25)23-16-17-10-4-1-5-11-17/h2-3,6-9,12-15,17,21H,1,4-5,10-11,16H2,(H,23,25)
InChIKeyCLFQUEZOZCIVRC-UHFFFAOYSA-N
MW367.44 g/mol
LogP4.85
Rot. Bonds6

About [cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate

[cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate (PubChem CID 69175835) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is [cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate.

Molecular Properties

Compound Name[cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate
PubChem CID69175835
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name[cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate
SMILESO=C(NCC1CCCCC1)OC(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO4/c24-20(18-12-6-2-7-13-18)26-21(19-14-8-3-9-15-19)27-22(25)23-16-17-10-4-1-5-11-17/h2-3,6-9,12-15,17,21H,1,4-5,10-11,16H2,(H,23,25)
InChIKeyCLFQUEZOZCIVRC-UHFFFAOYSA-N
XLogP4.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-3-(cyclohexylmethyl)urea
CID 108902827
(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
CID 129389441
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
(2R)-2-(cyclohexylmethylcarbamoylamino)-2-phenylacetic acid
CID 61197265
(2R)-N-(cyclohexylmethyl)-2-(dimethylamino)-2-phenylacetamide
CID 100566223
2-(3-benzoylphenyl)-N-(cyclohexylmethyl)propanamide
CID 46211146
N-(cyclopentylmethyl)-2,2-diphenylethanamine
CID 107292721
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
CID 66584128
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 46794502

Frequently Asked Questions

What is the IUPAC name of [cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate?
The IUPAC name of [cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate (CID 69175835) is [cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate.
What is the SMILES notation for [cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate?
The canonical SMILES for [cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate is O=C(NCC1CCCCC1)OC(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate?
The InChIKey is CLFQUEZOZCIVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c24-20(18-12-6-2-7-13-18)26-21(19-14-8-3-9-15-19)27-22(25)23-16-17-10-4-1-5-11-17/h2-3,6-9,12-15,17,21H,1,4-5,10-11,16H2,(H,23,25).
What are the key properties of [cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate?
[cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate has a molecular weight of 367.44 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate is sourced from PubChem (CID 69175835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).