[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate

C25H36N2O4 — CID 11923707

IUPAC[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccccc1C(=O)N(C)C1CCCCC1
InChIInChI=1S/C25H36N2O4/c1-17-10-9-15-22(18(17)2)26-23(28)16-31-25(30)21-14-8-7-13-20(21)24(29)27(3)19-11-5-4-6-12-19/h7-8,13-14,17-19,22H,4-6,9-12,15-16H2,1-3H3,(H,26,28)/t17-,18-,22-/m1/s1
InChIKeyPFXXXLGHFMNKIX-JBYIUTFZSA-N
MW428.57 g/mol
LogP4.19
Rot. Bonds6

About [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate (PubChem CID 11923707) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
PubChem CID11923707
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccccc1C(=O)N(C)C1CCCCC1
InChIInChI=1S/C25H36N2O4/c1-17-10-9-15-22(18(17)2)26-23(28)16-31-25(30)21-14-8-7-13-20(21)24(29)27(3)19-11-5-4-6-12-19/h7-8,13-14,17-19,22H,4-6,9-12,15-16H2,1-3H3,(H,26,28)/t17-,18-,22-/m1/s1
InChIKeyPFXXXLGHFMNKIX-JBYIUTFZSA-N
XLogP4.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate with MolForge

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Related Compounds

[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-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 7359915
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 23988447
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 7870324
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 55385419
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 11934268
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3986821
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 11926069
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate
CID 11907986

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
The IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate (CID 11923707) is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate.
What is the SMILES notation for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
The canonical SMILES for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccccc1C(=O)N(C)C1CCCCC1.
What is the InChIKey of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
The InChIKey is PFXXXLGHFMNKIX-JBYIUTFZSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-17-10-9-15-22(18(17)2)26-23(28)16-31-25(30)21-14-8-7-13-20(21)24(29)27(3)19-11-5-4-6-12-19/h7-8,13-14,17-19,22H,4-6,9-12,15-16H2,1-3H3,(H,26,28)/t17-,18-,22-/m1/s1.
What are the key properties of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate has a molecular weight of 428.57 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate is sourced from PubChem (CID 11923707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).