[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate

C21H31NO3 — CID 24820016

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
SMILESCC(OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CCCCC1C
InChIInChI=1S/C21H31NO3/c1-14-8-6-7-9-18(14)22-19(23)15(2)25-20(24)16-10-12-17(13-11-16)21(3,4)5/h10-15,18H,6-9H2,1-5H3,(H,22,23)
InChIKeyIGJROBULCVXYHC-UHFFFAOYSA-N
MW345.48 g/mol
LogP4.22
Rot. Bonds4

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate (PubChem CID 24820016) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
PubChem CID24820016
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
SMILESCC(OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CCCCC1C
InChIInChI=1S/C21H31NO3/c1-14-8-6-7-9-18(14)22-19(23)15(2)25-20(24)16-10-12-17(13-11-16)21(3,4)5/h10-15,18H,6-9H2,1-5H3,(H,22,23)
InChIKeyIGJROBULCVXYHC-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Hexylcaine
CID 10770
Hexylcaine Hydrochloride
CID 102426
2-Oxo-1,2-diphenylethyl (cyclohexanecarbonyl)glycinate
CID 44143092
[2-(Cyclopentylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431145
2-Propanol, 1-(cyclohexylamino)-, 2-benzoate, (S)-
CID 6604266
[(2R,5S,8R,14S,17R,20S,21S,22S,24E)-8-benzyl-14-[(2S)-butan-2-yl]-20-[(E)-but-2-en-2-yl]-5,7,10,17,21,25-hexamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl] benzoate
CID 71463187
[2-(Cyclopentylamino)-2-oxoethyl] benzoate
CID 2346228
phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2401513
[2-(4-Ethylphenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2419555
[2-(Cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2431635
[2-(Cyclopentylamino)-2-oxoethyl] 4-ethylbenzoate
CID 2433158
[2-(Azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate
CID 2433412

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate (CID 24820016) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate is CC(OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate?
The InChIKey is IGJROBULCVXYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-14-8-6-7-9-18(14)22-19(23)15(2)25-20(24)16-10-12-17(13-11-16)21(3,4)5/h10-15,18H,6-9H2,1-5H3,(H,22,23).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate has a molecular weight of 345.48 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 24820016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).