benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate

C18H25NO3 — CID 146950043

IUPACbenzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCN(C)C(=O)CC1(C(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C18H25NO3/c1-19(2)16(20)13-18(11-7-4-8-12-18)17(21)22-14-15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3
InChIKeyAINYXACKGSXBKW-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.16
Rot. Bonds5

About benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate

benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 146950043) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID146950043
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namebenzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCN(C)C(=O)CC1(C(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C18H25NO3/c1-19(2)16(20)13-18(11-7-4-8-12-18)17(21)22-14-15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3
InChIKeyAINYXACKGSXBKW-UHFFFAOYSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
(2R)-2-[(1-phenylmethoxycarbonylcyclopentyl)methyl]pentanoic acid
CID 59892210
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate
CID 126617485
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765
benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 134848518
benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
benzyl 1-[2-oxo-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]ethyl]cyclopentane-1-carboxylate
CID 10384724
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate
CID 123712987

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate (CID 146950043) is benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate is CN(C)C(=O)CC1(C(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is AINYXACKGSXBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-19(2)16(20)13-18(11-7-4-8-12-18)17(21)22-14-15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3.
What are the key properties of benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate?
benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 146950043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).