[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate

C20H30N2O3 — CID 2613832

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C20H30N2O3/c1-3-4-13-21-18-12-8-6-10-16(18)20(24)25-14-19(23)22-17-11-7-5-9-15(17)2/h6,8,10,12,15,17,21H,3-5,7,9,11,13-14H2,1-2H3,(H,22,23)/t15-,17-/m1/s1
InChIKeyZHMUPVDNUSLFEA-NVXWUHKLSA-N
MW346.47 g/mol
LogP3.75
Rot. Bonds8

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate (PubChem CID 2613832) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate
PubChem CID2613832
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C20H30N2O3/c1-3-4-13-21-18-12-8-6-10-16(18)20(24)25-14-19(23)22-17-11-7-5-9-15(17)2/h6,8,10,12,15,17,21H,3-5,7,9,11,13-14H2,1-2H3,(H,22,23)/t15-,17-/m1/s1
InChIKeyZHMUPVDNUSLFEA-NVXWUHKLSA-N
XLogP3.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 2613877
[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-methylsulfonylbenzoate
CID 7724731
[2-(methylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7150142
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2488552
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-(1-cyclopropylethylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 43032765
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[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-(butylamino)benzoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate (CID 2613832) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate is CCCCNc1ccccc1C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate?
The InChIKey is ZHMUPVDNUSLFEA-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-3-4-13-21-18-12-8-6-10-16(18)20(24)25-14-19(23)22-17-11-7-5-9-15(17)2/h6,8,10,12,15,17,21H,3-5,7,9,11,13-14H2,1-2H3,(H,22,23)/t15-,17-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate has a molecular weight of 346.47 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 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-(butylamino)benzoate is sourced from PubChem (CID 2613832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).