methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate

C16H23ClN2O2 — CID 107196102

IUPACmethyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate
SMILESCCC1CCC(Nc2c(Cl)cc(N)cc2C(=O)OC)C1C
InChIInChI=1S/C16H23ClN2O2/c1-4-10-5-6-14(9(10)2)19-15-12(16(20)21-3)7-11(18)8-13(15)17/h7-10,14,19H,4-6,18H2,1-3H3
InChIKeyUXDQCELGVODCJE-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.95
Rot. Bonds4

About methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate

methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate (PubChem CID 107196102) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate
PubChem CID107196102
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Namemethyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate
SMILESCCC1CCC(Nc2c(Cl)cc(N)cc2C(=O)OC)C1C
InChIInChI=1S/C16H23ClN2O2/c1-4-10-5-6-14(9(10)2)19-15-12(16(20)21-3)7-11(18)8-13(15)17/h7-10,14,19H,4-6,18H2,1-3H3
InChIKeyUXDQCELGVODCJE-UHFFFAOYSA-N
XLogP3.95
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate with MolForge

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Related Compounds

methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate
CID 107193254
methyl 5-amino-3-chloro-2-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoate
CID 107196244
ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate
CID 107193471
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
CID 107196734
methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate
CID 107194299
5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
CID 107195984
methyl 5-amino-3-chloro-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoate
CID 107196169
methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
CID 114101734
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate
CID 106259055

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate (CID 107196102) is methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate is CCC1CCC(Nc2c(Cl)cc(N)cc2C(=O)OC)C1C.
What is the InChIKey of methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate?
The InChIKey is UXDQCELGVODCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-4-10-5-6-14(9(10)2)19-15-12(16(20)21-3)7-11(18)8-13(15)17/h7-10,14,19H,4-6,18H2,1-3H3.
What are the key properties of methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate?
methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate has a molecular weight of 310.83 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate is sourced from PubChem (CID 107196102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).