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

C14H19N3O3 — CID 102891853

IUPACmethyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCCN(C)C(=O)C2)c(N)c1
InChIInChI=1S/C14H19N3O3/c1-16-6-3-7-17(9-13(16)18)12-5-4-10(8-11(12)15)14(19)20-2/h4-5,8H,3,6-7,9,15H2,1-2H3
InChIKeyUKPRVAUKPVRITB-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.72
Rot. Bonds2

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

methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate (PubChem CID 102891853) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
PubChem CID102891853
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCCN(C)C(=O)C2)c(N)c1
InChIInChI=1S/C14H19N3O3/c1-16-6-3-7-17(9-13(16)18)12-5-4-10(8-11(12)15)14(19)20-2/h4-5,8H,3,6-7,9,15H2,1-2H3
InChIKeyUKPRVAUKPVRITB-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

ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891843
methyl 2-amino-5-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891856
methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891836
4-amino-N,N-dimethyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzamide
CID 102888377
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888267
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
CID 62967652
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
CID 89310789
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate?
The IUPAC name of methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate (CID 102891853) is methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate is COC(=O)c1ccc(N2CCCN(C)C(=O)C2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate?
The InChIKey is UKPRVAUKPVRITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16-6-3-7-17(9-13(16)18)12-5-4-10(8-11(12)15)14(19)20-2/h4-5,8H,3,6-7,9,15H2,1-2H3.
What are the key properties of methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate?
methyl 3-amino-4-(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 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate is sourced from PubChem (CID 102891853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).