[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate

C17H17N3O7 — CID 40631105

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)cc(OC)c1
InChIInChI=1S/C17H17N3O7/c1-25-12-5-10(6-13(8-12)26-2)19-16(21)9-27-17(22)14-7-11(20(23)24)3-4-15(14)18/h3-8H,9,18H2,1-2H3,(H,19,21)
InChIKeyUFYMZBSMKTVVDS-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.99
Rot. Bonds7

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 40631105) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID40631105
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)cc(OC)c1
InChIInChI=1S/C17H17N3O7/c1-25-12-5-10(6-13(8-12)26-2)19-16(21)9-27-17(22)14-7-11(20(23)24)3-4-15(14)18/h3-8H,9,18H2,1-2H3,(H,19,21)
InChIKeyUFYMZBSMKTVVDS-UHFFFAOYSA-N
XLogP1.99
TPSA143.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777410
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149110
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076
[2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684829
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-amino-5-nitrobenzoate
CID 7990348
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990272
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990116
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990130
[2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990093
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339021

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 40631105) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate is COc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is UFYMZBSMKTVVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7/c1-25-12-5-10(6-13(8-12)26-2)19-16(21)9-27-17(22)14-7-11(20(23)24)3-4-15(14)18/h3-8H,9,18H2,1-2H3,(H,19,21).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 375.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 40631105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).