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

C15H21N3O3 — CID 102891843

IUPACethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCCN(C)C(=O)C2)c1
InChIInChI=1S/C15H21N3O3/c1-3-21-15(20)11-5-6-12(16)13(9-11)18-8-4-7-17(2)14(19)10-18/h5-6,9H,3-4,7-8,10,16H2,1-2H3
InChIKeyCHAHJTNWLLSUPO-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.11
Rot. Bonds3

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

ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate (PubChem CID 102891843) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
PubChem CID102891843
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nameethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCCN(C)C(=O)C2)c1
InChIInChI=1S/C15H21N3O3/c1-3-21-15(20)11-5-6-12(16)13(9-11)18-8-4-7-17(2)14(19)10-18/h5-6,9H,3-4,7-8,10,16H2,1-2H3
InChIKeyCHAHJTNWLLSUPO-UHFFFAOYSA-N
XLogP1.11
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.11
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

4-amino-N,N-dimethyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzamide
CID 102888377
methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891853
ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate
CID 82784881
ethyl 4-amino-3-thiomorpholin-4-ylbenzoate
CID 82791433
ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
CID 82775125
ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
CID 82785705
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 82777267
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
CID 82777264
4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888311
methyl 2-amino-5-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891856
4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888295

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate?
The IUPAC name of ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate (CID 102891843) is ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate is CCOC(=O)c1ccc(N)c(N2CCCN(C)C(=O)C2)c1.
What is the InChIKey of ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate?
The InChIKey is CHAHJTNWLLSUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-21-15(20)11-5-6-12(16)13(9-11)18-8-4-7-17(2)14(19)10-18/h5-6,9H,3-4,7-8,10,16H2,1-2H3.
What are the key properties of ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate?
ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate has a molecular weight of 291.35 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate is sourced from PubChem (CID 102891843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).