[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate

C25H30N2O4 — CID 7870324

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C25H30N2O4/c1-18-10-6-9-15-22(18)26-23(28)17-31-25(30)21-14-8-7-13-20(21)24(29)27(2)16-19-11-4-3-5-12-19/h3-5,7-8,11-14,18,22H,6,9-10,15-17H2,1-2H3,(H,26,28)/t18-,22-/m1/s1
InChIKeyPDHHGIBVCSZKRV-XMSQKQJNSA-N
MW422.53 g/mol
LogP3.81
Rot. Bonds7

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate (PubChem CID 7870324) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
PubChem CID7870324
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C25H30N2O4/c1-18-10-6-9-15-22(18)26-23(28)17-31-25(30)21-14-8-7-13-20(21)24(29)27(2)16-19-11-4-3-5-12-19/h3-5,7-8,11-14,18,22H,6,9-10,15-17H2,1-2H3,(H,26,28)/t18-,22-/m1/s1
InChIKeyPDHHGIBVCSZKRV-XMSQKQJNSA-N
XLogP3.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 7359915
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 11923707
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
1-benzyl-1-methyl-3-(2-methylcyclohexyl)urea
CID 51111526
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 7870382
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724731
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate
CID 7557879
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 46822474
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407623
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 46815202
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969722

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate (CID 7870324) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate is C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The InChIKey is PDHHGIBVCSZKRV-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18-10-6-9-15-22(18)26-23(28)17-31-25(30)21-14-8-7-13-20(21)24(29)27(2)16-19-11-4-3-5-12-19/h3-5,7-8,11-14,18,22H,6,9-10,15-17H2,1-2H3,(H,26,28)/t18-,22-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate has a molecular weight of 422.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate is sourced from PubChem (CID 7870324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).