[2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

C18H23N3O6 — CID 2380591

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O6/c1-13-10-14(6-7-15(13)21(25)26)18(24)19-11-17(23)27-12-16(22)20-8-4-2-3-5-9-20/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,19,24)
InChIKeyQEOSHHPXLHYCCE-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.58
Rot. Bonds6

About [2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

[2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (PubChem CID 2380591) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
PubChem CID2380591
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O6/c1-13-10-14(6-7-15(13)21(25)26)18(24)19-11-17(23)27-12-16(22)20-8-4-2-3-5-9-20/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,19,24)
InChIKeyQEOSHHPXLHYCCE-UHFFFAOYSA-N
XLogP1.58
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-Methyl-4-nitrophenyl)(morpholin-4-yl)methanone
CID 777806
[2-(Azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2433103
3-methyl-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 803386
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2380601
Methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate
CID 2914519
N-(3-butoxypropyl)-3-methyl-4-nitrobenzamide
CID 2164035
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2519776
[2-(2,4-Dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727968
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2390931
Methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate
CID 2914683
[2-(Dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 4314100
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 4565479

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (CID 2380591) is [2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is Cc1cc(C(=O)NCC(=O)OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The InChIKey is QEOSHHPXLHYCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-13-10-14(6-7-15(13)21(25)26)18(24)19-11-17(23)27-12-16(22)20-8-4-2-3-5-9-20/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,19,24).
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
[2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate has a molecular weight of 377.40 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2380591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).