methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate

C13H17N3O3 — CID 61305550

IUPACmethyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCC(=O)NC1CC1
InChIInChI=1S/C13H17N3O3/c1-19-13(18)10-6-8(14)2-5-11(10)15-7-12(17)16-9-3-4-9/h2,5-6,9,15H,3-4,7,14H2,1H3,(H,16,17)
InChIKeyJGPOXDQBLPVBDJ-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.75
Rot. Bonds5

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

methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate (PubChem CID 61305550) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
PubChem CID61305550
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCC(=O)NC1CC1
InChIInChI=1S/C13H17N3O3/c1-19-13(18)10-6-8(14)2-5-11(10)15-7-12(17)16-9-3-4-9/h2,5-6,9,15H,3-4,7,14H2,1H3,(H,16,17)
InChIKeyJGPOXDQBLPVBDJ-UHFFFAOYSA-N
XLogP0.75
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
CID 79395347
methyl 5-amino-2-(thian-4-ylmethylamino)benzoate
CID 113488192
2-(2-amino-4-methylanilino)-N-cyclopropylacetamide
CID 43568194
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
5-amino-N-cyclopropyl-2-(propylamino)benzamide
CID 100638190
[2-(cyclopropylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321191
methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 108992903
methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
CID 114516560
methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
CID 61312271
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate
CID 61307532
2-(2-amino-4-iodoanilino)-N-cyclopropylacetamide
CID 66066860

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate (CID 61305550) is methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate is COC(=O)c1cc(N)ccc1NCC(=O)NC1CC1.
What is the InChIKey of methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is JGPOXDQBLPVBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-19-13(18)10-6-8(14)2-5-11(10)15-7-12(17)16-9-3-4-9/h2,5-6,9,15H,3-4,7,14H2,1H3,(H,16,17).
What are the key properties of methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate?
methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate has a molecular weight of 263.30 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 61305550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).