methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate

C13H19N3O3 — CID 54987497

IUPACmethyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1N(CC(N)=O)C(C)C
InChIInChI=1S/C13H19N3O3/c1-8(2)16(7-12(15)17)11-5-4-9(14)6-10(11)13(18)19-3/h4-6,8H,7,14H2,1-3H3,(H2,15,17)
InChIKeyONFNNMDPLVPVHU-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.76
Rot. Bonds5

About methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate

methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate (PubChem CID 54987497) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate
PubChem CID54987497
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1N(CC(N)=O)C(C)C
InChIInChI=1S/C13H19N3O3/c1-8(2)16(7-12(15)17)11-5-4-9(14)6-10(11)13(18)19-3/h4-6,8H,7,14H2,1-3H3,(H2,15,17)
InChIKeyONFNNMDPLVPVHU-UHFFFAOYSA-N
XLogP0.76
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate
CID 62921611
5-amino-2-[2-methoxyethyl(propan-2-yl)amino]benzamide
CID 82960995
methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 61306086
methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 79864888
2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid
CID 54989181
methyl 5-amino-2-(N-methylanilino)benzoate
CID 61312669
2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide
CID 63674904
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
2-(2-amino-4-methylsulfonyl-N-propan-2-ylanilino)acetamide
CID 54989457
methyl 5-amino-2-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 61305683
methyl 5-amino-2-[(4-chlorophenyl)methyl-methylamino]benzoate
CID 61415055
methyl 5-amino-2-chlorobenzoate
CID 5200412

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate?
The IUPAC name of methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate (CID 54987497) is methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate?
The canonical SMILES for methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate is COC(=O)c1cc(N)ccc1N(CC(N)=O)C(C)C.
What is the InChIKey of methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate?
The InChIKey is ONFNNMDPLVPVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8(2)16(7-12(15)17)11-5-4-9(14)6-10(11)13(18)19-3/h4-6,8H,7,14H2,1-3H3,(H2,15,17).
What are the key properties of methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate?
methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate has a molecular weight of 265.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate is sourced from PubChem (CID 54987497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).