methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate

C15H21N3O3 — CID 104824355

IUPACmethyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN(C)CC(=O)NC1CC1
InChIInChI=1S/C15H21N3O3/c1-18(9-13(19)17-11-6-7-11)8-10-4-3-5-12(16)14(10)15(20)21-2/h3-5,11H,6-9,16H2,1-2H3,(H,17,19)
InChIKeyTUMZGNRHGSEZEM-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.77
Rot. Bonds6

About methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate

methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate (PubChem CID 104824355) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate
PubChem CID104824355
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN(C)CC(=O)NC1CC1
InChIInChI=1S/C15H21N3O3/c1-18(9-13(19)17-11-6-7-11)8-10-4-3-5-12(16)14(10)15(20)21-2/h3-5,11H,6-9,16H2,1-2H3,(H,17,19)
InChIKeyTUMZGNRHGSEZEM-UHFFFAOYSA-N
XLogP0.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-amino-6-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoate
CID 104824482
methyl 2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoate
CID 104824299
methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106914531
2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-cyclopropylacetamide
CID 43575631
methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
CID 104824398
2-[(2-amino-6-chlorophenyl)methyl-methylamino]-N-cyclopropylacetamide
CID 55241095
methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate
CID 104824344
methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate
CID 104824404
methyl 2-amino-6-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoate
CID 102860229
methyl 2-amino-6-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]benzoate
CID 104824388
2-[3-(2-aminophenoxy)propyl-methylamino]-N-cyclopropylacetamide
CID 43574806
methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate
CID 82785492

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate (CID 104824355) is methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate is COC(=O)c1c(N)cccc1CN(C)CC(=O)NC1CC1.
What is the InChIKey of methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate?
The InChIKey is TUMZGNRHGSEZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-18(9-13(19)17-11-6-7-11)8-10-4-3-5-12(16)14(10)15(20)21-2/h3-5,11H,6-9,16H2,1-2H3,(H,17,19).
What are the key properties of methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate?
methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate has a molecular weight of 291.35 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate is sourced from PubChem (CID 104824355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).