[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

C25H29NO4 — CID 23988447

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC2CCCC(C)C2C)cc1
InChIInChI=1S/C25H29NO4/c1-16-11-13-19(14-12-16)24(28)20-8-4-5-9-21(20)25(29)30-15-23(27)26-22-10-6-7-17(2)18(22)3/h4-5,8-9,11-14,17-18,22H,6-7,10,15H2,1-3H3,(H,26,27)
InChIKeyURDLHXYWRBUZJG-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.32
Rot. Bonds6

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (PubChem CID 23988447) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
PubChem CID23988447
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC2CCCC(C)C2C)cc1
InChIInChI=1S/C25H29NO4/c1-16-11-13-19(14-12-16)24(28)20-8-4-5-9-21(20)25(29)30-15-23(27)26-22-10-6-7-17(2)18(22)3/h4-5,8-9,11-14,17-18,22H,6-7,10,15H2,1-3H3,(H,26,27)
InChIKeyURDLHXYWRBUZJG-UHFFFAOYSA-N
XLogP4.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-(cyclohexylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2435041
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 11923707
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 51673323
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382094
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (CID 23988447) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC2CCCC(C)C2C)cc1.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The InChIKey is URDLHXYWRBUZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-16-11-13-19(14-12-16)24(28)20-8-4-5-9-21(20)25(29)30-15-23(27)26-22-10-6-7-17(2)18(22)3/h4-5,8-9,11-14,17-18,22H,6-7,10,15H2,1-3H3,(H,26,27).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate has a molecular weight of 407.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 23988447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).