methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate

C13H18ClN3O3 — CID 107195482

IUPACmethyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCCC(=O)N(C)C
InChIInChI=1S/C13H18ClN3O3/c1-17(2)11(18)4-5-16-12-9(13(19)20-3)6-8(15)7-10(12)14/h6-7,16H,4-5,15H2,1-3H3
InChIKeyXUHRUMWSJWPHJO-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.60
Rot. Bonds5

About methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate

methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate (PubChem CID 107195482) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
PubChem CID107195482
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Namemethyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCCC(=O)N(C)C
InChIInChI=1S/C13H18ClN3O3/c1-17(2)11(18)4-5-16-12-9(13(19)20-3)6-8(15)7-10(12)14/h6-7,16H,4-5,15H2,1-3H3
InChIKeyXUHRUMWSJWPHJO-UHFFFAOYSA-N
XLogP1.60
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]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

methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
CID 107196734
methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate
CID 106422565
methyl 3-(4-amino-2,6-dichloroanilino)propanoate
CID 106890049
methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
CID 114101734
methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 107196358
methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 107195524
5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid
CID 107192488
5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzamide
CID 107192487
ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate
CID 107196441
ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
CID 107196669

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate (CID 107195482) is methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate is COC(=O)c1cc(N)cc(Cl)c1NCCC(=O)N(C)C.
What is the InChIKey of methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate?
The InChIKey is XUHRUMWSJWPHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-17(2)11(18)4-5-16-12-9(13(19)20-3)6-8(15)7-10(12)14/h6-7,16H,4-5,15H2,1-3H3.
What are the key properties of methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate?
methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate has a molecular weight of 299.76 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 107195482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).