methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate

C14H21N3O3 — CID 115545185

IUPACmethyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
SMILESCCCNC(=O)CN(C)c1cccc(C(=O)OC)c1N
InChIInChI=1S/C14H21N3O3/c1-4-8-16-12(18)9-17(2)11-7-5-6-10(13(11)15)14(19)20-3/h5-7H,4,8-9,15H2,1-3H3,(H,16,18)
InChIKeyWUGBEIORJMJREN-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.02
Rot. Bonds6

About methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate

methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate (PubChem CID 115545185) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
PubChem CID115545185
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
SMILESCCCNC(=O)CN(C)c1cccc(C(=O)OC)c1N
InChIInChI=1S/C14H21N3O3/c1-4-8-16-12(18)9-17(2)11-7-5-6-10(13(11)15)14(19)20-3/h5-7H,4,8-9,15H2,1-3H3,(H,16,18)
InChIKeyWUGBEIORJMJREN-UHFFFAOYSA-N
XLogP1.02
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]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 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate
CID 115545415
2-(2-amino-N-methylanilino)-N-propylacetamide
CID 61453152
methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 113155847
methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 115544640
methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115545739
methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate
CID 115545965
methyl 2-amino-6-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoate
CID 104824482
2-[2-[(1S)-1-hydroxyethyl]-N-methylanilino]-N-propylacetamide
CID 63371318
2-(2-amino-3-cyano-N-methylanilino)-N-ethylacetamide
CID 104716513
methyl 2-amino-3-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
CID 103190547
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-propanoylbenzoate
CID 134648415

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate (CID 115545185) is methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate is CCCNC(=O)CN(C)c1cccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate?
The InChIKey is WUGBEIORJMJREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-8-16-12(18)9-17(2)11-7-5-6-10(13(11)15)14(19)20-3/h5-7H,4,8-9,15H2,1-3H3,(H,16,18).
What are the key properties of methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate?
methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate has a molecular weight of 279.34 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate is sourced from PubChem (CID 115545185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).