[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate

C24H30N2O3 — CID 2488552

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)c1C
InChIInChI=1S/C24H30N2O3/c1-16-10-8-14-21(18(16)3)25-22-13-7-5-11-19(22)24(28)29-15-23(27)26-20-12-6-4-9-17(20)2/h5,7-8,10-11,13-14,17,20,25H,4,6,9,12,15H2,1-3H3,(H,26,27)/t17-,20+/m0/s1
InChIKeyAQFGBWWCCWSEKS-FXAWDEMLSA-N
MW394.52 g/mol
LogP4.90
Rot. Bonds6

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (PubChem CID 2488552) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
PubChem CID2488552
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)c1C
InChIInChI=1S/C24H30N2O3/c1-16-10-8-14-21(18(16)3)25-22-13-7-5-11-19(22)24(28)29-15-23(27)26-20-12-6-4-9-17(20)2/h5,7-8,10-11,13-14,17,20,25H,4,6,9,12,15H2,1-3H3,(H,26,27)/t17-,20+/m0/s1
InChIKeyAQFGBWWCCWSEKS-FXAWDEMLSA-N
XLogP4.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407623
[2-(cyclopropylamino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568997
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 46815202
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7247682
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate
CID 7557879
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 2613832
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612095
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568929
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724731
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2425038

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (CID 2488552) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate is Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)c1C.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The InChIKey is AQFGBWWCCWSEKS-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-16-10-8-14-21(18(16)3)25-22-13-7-5-11-19(22)24(28)29-15-23(27)26-20-12-6-4-9-17(20)2/h5,7-8,10-11,13-14,17,20,25H,4,6,9,12,15H2,1-3H3,(H,26,27)/t17-,20+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate has a molecular weight of 394.52 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate is sourced from PubChem (CID 2488552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).