ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate

C17H24N2O2 — CID 115546426

IUPACethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
SMILESCCOC(=O)c1cccc(NCC(C2CC2)C2CC2)c1N
InChIInChI=1S/C17H24N2O2/c1-2-21-17(20)13-4-3-5-15(16(13)18)19-10-14(11-6-7-11)12-8-9-12/h3-5,11-12,14,19H,2,6-10,18H2,1H3
InChIKeyOGIYUUCZOQNWIU-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.29
Rot. Bonds7

About ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate

ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate (PubChem CID 115546426) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
PubChem CID115546426
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nameethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
SMILESCCOC(=O)c1cccc(NCC(C2CC2)C2CC2)c1N
InChIInChI=1S/C17H24N2O2/c1-2-21-17(20)13-4-3-5-15(16(13)18)19-10-14(11-6-7-11)12-8-9-12/h3-5,11-12,14,19H,2,6-10,18H2,1H3
InChIKeyOGIYUUCZOQNWIU-UHFFFAOYSA-N
XLogP3.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115545628
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-(thian-2-ylmethylamino)benzoate
CID 115546654
methyl 2-amino-3-(2-ethoxypropylamino)benzoate
CID 113478138
ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate
CID 115545224
ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate
CID 115545017
ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate
CID 115545631
ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 115544443
ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 115544799
ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate
CID 114248563

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate?
The IUPAC name of ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate (CID 115546426) is ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate?
The canonical SMILES for ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate is CCOC(=O)c1cccc(NCC(C2CC2)C2CC2)c1N.
What is the InChIKey of ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate?
The InChIKey is OGIYUUCZOQNWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-21-17(20)13-4-3-5-15(16(13)18)19-10-14(11-6-7-11)12-8-9-12/h3-5,11-12,14,19H,2,6-10,18H2,1H3.
What are the key properties of ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate?
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate has a molecular weight of 288.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate is sourced from PubChem (CID 115546426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).