[2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

C18H19N3O6 — CID 7684829

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCOc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)c1
InChIInChI=1S/C18H19N3O6/c1-20(2)16-8-7-13(21(24)25)10-15(16)18(23)27-11-17(22)19-12-5-4-6-14(9-12)26-3/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyISDSMGUNSWKDPW-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.46
Rot. Bonds7

About [2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

[2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 7684829) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID7684829
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCOc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)c1
InChIInChI=1S/C18H19N3O6/c1-20(2)16-8-7-13(21(24)25)10-15(16)18(23)27-11-17(22)19-12-5-4-6-14(9-12)26-3/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyISDSMGUNSWKDPW-UHFFFAOYSA-N
XLogP2.46
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(3,4-dimethylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684824
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55467414
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684906
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 40631105
[2-(3-methoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2488752
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684908
2-(2-fluoro-4-nitrophenoxy)-N-(3-methoxyphenyl)acetamide
CID 46484655
[2-(3-methoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586721
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 34651074
[2-(3-methoxyanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2427280
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-(3-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (CID 7684829) is [2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is COc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is ISDSMGUNSWKDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-20(2)16-8-7-13(21(24)25)10-15(16)18(23)27-11-17(22)19-12-5-4-6-14(9-12)26-3/h4-10H,11H2,1-3H3,(H,19,22).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
[2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 373.37 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7684829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).