cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate

C19H30N2O2 — CID 70543280

IUPACcyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate
SMILESCC(C)C(C)(C)c1c(N)cc(C(=O)OC2CCCCC2)cc1N
InChIInChI=1S/C19H30N2O2/c1-12(2)19(3,4)17-15(20)10-13(11-16(17)21)18(22)23-14-8-6-5-7-9-14/h10-12,14H,5-9,20-21H2,1-4H3
InChIKeyZDGUACYBVLMSSP-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.27
Rot. Bonds4

About cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate

cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate (PubChem CID 70543280) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate.

Molecular Properties

Compound Namecyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate
PubChem CID70543280
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Namecyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate
SMILESCC(C)C(C)(C)c1c(N)cc(C(=O)OC2CCCCC2)cc1N
InChIInChI=1S/C19H30N2O2/c1-12(2)19(3,4)17-15(20)10-13(11-16(17)21)18(22)23-14-8-6-5-7-9-14/h10-12,14H,5-9,20-21H2,1-4H3
InChIKeyZDGUACYBVLMSSP-UHFFFAOYSA-N
XLogP4.27
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl 3,5-diamino-4-tert-butylbenzoate
CID 20514746
cyclohexyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310617
cycloheptyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310474
cyclopentyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309816
propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate
CID 70543832
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate
CID 22679066
cyclohexyl 3-amino-5-methoxybenzoate
CID 81092610
cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate
CID 82057544
dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate
CID 23514853
cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381640

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate?
The IUPAC name of cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate (CID 70543280) is cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate.
What is the SMILES notation for cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate?
The canonical SMILES for cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate is CC(C)C(C)(C)c1c(N)cc(C(=O)OC2CCCCC2)cc1N.
What is the InChIKey of cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate?
The InChIKey is ZDGUACYBVLMSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-12(2)19(3,4)17-15(20)10-13(11-16(17)21)18(22)23-14-8-6-5-7-9-14/h10-12,14H,5-9,20-21H2,1-4H3.
What are the key properties of cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate?
cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate has a molecular weight of 318.46 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate is sourced from PubChem (CID 70543280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).