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

C14H19N3O3 — CID 79395347

IUPACmethyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCCC(=O)NC1CC1
InChIInChI=1S/C14H19N3O3/c1-20-14(19)11-8-9(15)2-5-12(11)16-7-6-13(18)17-10-3-4-10/h2,5,8,10,16H,3-4,6-7,15H2,1H3,(H,17,18)
InChIKeyCHCUQPUMLCQTBI-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.14
Rot. Bonds6

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

methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate (PubChem CID 79395347) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
PubChem CID79395347
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCCC(=O)NC1CC1
InChIInChI=1S/C14H19N3O3/c1-20-14(19)11-8-9(15)2-5-12(11)16-7-6-13(18)17-10-3-4-10/h2,5,8,10,16H,3-4,6-7,15H2,1H3,(H,17,18)
InChIKeyCHCUQPUMLCQTBI-UHFFFAOYSA-N
XLogP1.14
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.14
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-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 61305550
5-amino-N-cyclopropyl-2-(propylamino)benzamide
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CID 114516560
3-(2-amino-4-methylanilino)-N-cyclopropylpropanamide
CID 79385467
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
CID 83203952
methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106341902
4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide
CID 79394565
methyl 5-amino-2-(thian-4-ylmethylamino)benzoate
CID 113488192
methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
CID 61312271
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate
CID 61307479
methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115661

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate (CID 79395347) is methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate is COC(=O)c1cc(N)ccc1NCCC(=O)NC1CC1.
What is the InChIKey of methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate?
The InChIKey is CHCUQPUMLCQTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-20-14(19)11-8-9(15)2-5-12(11)16-7-6-13(18)17-10-3-4-10/h2,5,8,10,16H,3-4,6-7,15H2,1H3,(H,17,18).
What are the key properties of methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate?
methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate has a molecular weight of 277.32 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 79395347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).