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

C14H20N2O3 — CID 62967652

IUPACmethyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCCOC(C)C2)c(N)c1
InChIInChI=1S/C14H20N2O3/c1-10-9-16(6-3-7-19-10)13-5-4-11(8-12(13)15)14(17)18-2/h4-5,8,10H,3,6-7,9,15H2,1-2H3
InChIKeyMVTAPIYZIVNKPL-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.67
Rot. Bonds2

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

methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate (PubChem CID 62967652) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
PubChem CID62967652
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCCOC(C)C2)c(N)c1
InChIInChI=1S/C14H20N2O3/c1-10-9-16(6-3-7-19-10)13-5-4-11(8-12(13)15)14(17)18-2/h4-5,8,10H,3,6-7,9,15H2,1-2H3
InChIKeyMVTAPIYZIVNKPL-UHFFFAOYSA-N
XLogP1.67
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.67
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

3-amino-N-methyl-4-(2-methylmorpholin-4-yl)benzamide
CID 82989034
methyl 3-amino-4-(2-ethylmorpholin-4-yl)benzoate
CID 61306954
5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 62987436
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline
CID 55152193
methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891853
methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate
CID 66598906
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
CID 89310789
ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate
CID 86319022
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate?
The IUPAC name of methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate (CID 62967652) is methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate?
The canonical SMILES for methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate is COC(=O)c1ccc(N2CCCOC(C)C2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate?
The InChIKey is MVTAPIYZIVNKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-9-16(6-3-7-19-10)13-5-4-11(8-12(13)15)14(17)18-2/h4-5,8,10H,3,6-7,9,15H2,1-2H3.
What are the key properties of methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate?
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate has a molecular weight of 264.32 g/mol, XLogP of 1.67, 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-(2-methyl-1,4-oxazepan-4-yl)benzoate is sourced from PubChem (CID 62967652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).