methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate

C14H19N3O3 — CID 102891836

IUPACmethyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCCN(C)C(=O)C2)c1N
InChIInChI=1S/C14H19N3O3/c1-16-7-4-8-17(9-12(16)18)11-6-3-5-10(13(11)15)14(19)20-2/h3,5-6H,4,7-9,15H2,1-2H3
InChIKeyBBCTVAWJORIPQK-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.72
Rot. Bonds2

About methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate

methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate (PubChem CID 102891836) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
PubChem CID102891836
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCCN(C)C(=O)C2)c1N
InChIInChI=1S/C14H19N3O3/c1-16-7-4-8-17(9-12(16)18)11-6-3-5-10(13(11)15)14(19)20-2/h3,5-6H,4,7-9,15H2,1-2H3
InChIKeyBBCTVAWJORIPQK-UHFFFAOYSA-N
XLogP0.72
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891853
methyl 2-amino-5-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891856
methyl 2-amino-3-piperazin-1-ylbenzoate
CID 176889700
4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
CID 176889718
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
CID 170180022
methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate
CID 115546284
methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 115546019
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
CID 113332952
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638
methyl 2-amino-3-(2-ethylmorpholin-4-yl)benzoate
CID 113332612

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate?
The IUPAC name of methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate (CID 102891836) is methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate?
The canonical SMILES for methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate is COC(=O)c1cccc(N2CCCN(C)C(=O)C2)c1N.
What is the InChIKey of methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate?
The InChIKey is BBCTVAWJORIPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16-7-4-8-17(9-12(16)18)11-6-3-5-10(13(11)15)14(19)20-2/h3,5-6H,4,7-9,15H2,1-2H3.
What are the key properties of methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate?
methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate has a molecular weight of 277.32 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate is sourced from PubChem (CID 102891836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).