[3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate

C13H17N3O3 — CID 62628318

IUPAC[3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate
SMILESNc1ccc(C(=O)OCCC(=O)NC2CC2)c(N)c1
InChIInChI=1S/C13H17N3O3/c14-8-1-4-10(11(15)7-8)13(18)19-6-5-12(17)16-9-2-3-9/h1,4,7,9H,2-3,5-6,14-15H2,(H,16,17)
InChIKeyWSKISJLVIJMKGU-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.68
Rot. Bonds5

About [3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate

[3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate (PubChem CID 62628318) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is [3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate.

Molecular Properties

Compound Name[3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate
PubChem CID62628318
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name[3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate
SMILESNc1ccc(C(=O)OCCC(=O)NC2CC2)c(N)c1
InChIInChI=1S/C13H17N3O3/c14-8-1-4-10(11(15)7-8)13(18)19-6-5-12(17)16-9-2-3-9/h1,4,7,9H,2-3,5-6,14-15H2,(H,16,17)
InChIKeyWSKISJLVIJMKGU-UHFFFAOYSA-N
XLogP0.68
TPSA107.44 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 ≤ 50.68
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

[2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
CID 61236477
methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
CID 79395347
3-chloropropyl 2,4-diaminobenzoate
CID 19862798
[3-(cyclopropylamino)-3-oxopropyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 62627964
[2-(cyclopropylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321191
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148980
5-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-fluorobenzamide
CID 79386437
2-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-4-fluorobenzamide
CID 79400649
methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 61305550
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589
3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide
CID 82841438
3-(3-aminophenoxy)-N-(1-methylpiperidin-4-yl)propanamide
CID 61094992

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate?
The IUPAC name of [3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate (CID 62628318) is [3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate.
What is the SMILES notation for [3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate?
The canonical SMILES for [3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate is Nc1ccc(C(=O)OCCC(=O)NC2CC2)c(N)c1.
What is the InChIKey of [3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate?
The InChIKey is WSKISJLVIJMKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-8-1-4-10(11(15)7-8)13(18)19-6-5-12(17)16-9-2-3-9/h1,4,7,9H,2-3,5-6,14-15H2,(H,16,17).
What are the key properties of [3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate?
[3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate has a molecular weight of 263.30 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate is sourced from PubChem (CID 62628318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).