(2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate

C15H21N3O3 — CID 61323521

IUPAC(2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate
SMILESCN(C)c1ccc(N)cc1C(=O)OC1CCCCNC1=O
InChIInChI=1S/C15H21N3O3/c1-18(2)12-7-6-10(16)9-11(12)15(20)21-13-5-3-4-8-17-14(13)19/h6-7,9,13H,3-5,8,16H2,1-2H3,(H,17,19)
InChIKeyVPFQBLFVZGYBLN-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.16
Rot. Bonds3

About (2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate

(2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate (PubChem CID 61323521) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate.

Molecular Properties

Compound Name(2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate
PubChem CID61323521
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate
SMILESCN(C)c1ccc(N)cc1C(=O)OC1CCCCNC1=O
InChIInChI=1S/C15H21N3O3/c1-18(2)12-7-6-10(16)9-11(12)15(20)21-13-5-3-4-8-17-14(13)19/h6-7,9,13H,3-5,8,16H2,1-2H3,(H,17,19)
InChIKeyVPFQBLFVZGYBLN-UHFFFAOYSA-N
XLogP1.16
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 5-amino-2-(dimethylamino)benzoate
CID 61308483
(2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate
CID 61308311
(2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate
CID 81317387
(2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate
CID 115280405
cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate
CID 65459983
(2-oxoazepan-3-yl) carbamate
CID 175088958
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61489001
[(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 51928937
3-[(4-aminophenyl)methoxy]azepan-2-one
CID 43197107
(2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate
CID 62816374
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
2-fluoroethyl 5-amino-2-(dimethylamino)benzoate
CID 80695629

Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate?
The IUPAC name of (2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate (CID 61323521) is (2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate.
What is the SMILES notation for (2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate?
The canonical SMILES for (2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate is CN(C)c1ccc(N)cc1C(=O)OC1CCCCNC1=O.
What is the InChIKey of (2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate?
The InChIKey is VPFQBLFVZGYBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-18(2)12-7-6-10(16)9-11(12)15(20)21-13-5-3-4-8-17-14(13)19/h6-7,9,13H,3-5,8,16H2,1-2H3,(H,17,19).
What are the key properties of (2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate?
(2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate has a molecular weight of 291.35 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate is sourced from PubChem (CID 61323521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).