methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate

C14H19N3O3 — CID 82785492

IUPACmethyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(C)CC(=O)NC2CC2)c1
InChIInChI=1S/C14H19N3O3/c1-17(8-13(18)16-10-4-5-10)12-7-9(14(19)20-2)3-6-11(12)15/h3,6-7,10H,4-5,8,15H2,1-2H3,(H,16,18)
InChIKeyCCUMOMDJHCDVLN-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.77
Rot. Bonds5

About methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate

methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate (PubChem CID 82785492) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate
PubChem CID82785492
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(C)CC(=O)NC2CC2)c1
InChIInChI=1S/C14H19N3O3/c1-17(8-13(18)16-10-4-5-10)12-7-9(14(19)20-2)3-6-11(12)15/h3,6-7,10H,4-5,8,15H2,1-2H3,(H,16,18)
InChIKeyCCUMOMDJHCDVLN-UHFFFAOYSA-N
XLogP0.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.77
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

3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-methylbenzamide
CID 82989263
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate
CID 82785545
2-(5-amino-N,2-dimethylanilino)-N-cyclopropylacetamide
CID 62588683
methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate
CID 82795630
methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663478
methyl 4-amino-3-[methyl-(4-methylcyclohexyl)amino]benzoate
CID 82785655
2-(2-amino-4-cyano-N-methylanilino)-N-cyclopropylacetamide
CID 43577880
methyl 4-amino-3-[cyclopropylmethyl(ethyl)amino]benzoate
CID 82796178
3-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 43572549
methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 104824355
methyl 4-amino-3-[cyclopropyl(2-methoxyethyl)amino]benzoate
CID 82785230

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate?
The IUPAC name of methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate (CID 82785492) is methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate?
The canonical SMILES for methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate is COC(=O)c1ccc(N)c(N(C)CC(=O)NC2CC2)c1.
What is the InChIKey of methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate?
The InChIKey is CCUMOMDJHCDVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-17(8-13(18)16-10-4-5-10)12-7-9(14(19)20-2)3-6-11(12)15/h3,6-7,10H,4-5,8,15H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate?
methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate has a molecular weight of 277.32 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate is sourced from PubChem (CID 82785492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).