ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate

C17H26N2O2 — CID 115545224

IUPACethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CCCCC2CC)c1N
InChIInChI=1S/C17H26N2O2/c1-3-12-8-5-6-10-14(12)19-15-11-7-9-13(16(15)18)17(20)21-4-2/h7,9,11-12,14,19H,3-6,8,10,18H2,1-2H3
InChIKeyNAAXOMYRRQOHLE-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.83
Rot. Bonds5

About ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate

ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate (PubChem CID 115545224) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate
PubChem CID115545224
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CCCCC2CC)c1N
InChIInChI=1S/C17H26N2O2/c1-3-12-8-5-6-10-14(12)19-15-11-7-9-13(16(15)18)17(20)21-4-2/h7,9,11-12,14,19H,3-6,8,10,18H2,1-2H3
InChIKeyNAAXOMYRRQOHLE-UHFFFAOYSA-N
XLogP3.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.83
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

ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 115544443
ethyl 2-amino-5-[(2-ethylcyclohexyl)amino]benzoate
CID 63423479
ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 115544799
ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate
CID 115545017
ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate
CID 115546654
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
CID 115546426
ethyl 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115545628
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560
ethyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 113333459
2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid
CID 113332467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate (CID 115545224) is ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate is CCOC(=O)c1cccc(NC2CCCCC2CC)c1N.
What is the InChIKey of ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate?
The InChIKey is NAAXOMYRRQOHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-12-8-5-6-10-14(12)19-15-11-7-9-13(16(15)18)17(20)21-4-2/h7,9,11-12,14,19H,3-6,8,10,18H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate?
ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 115545224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).