[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

C19H16N4O6 — CID 7605174

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESN#CCc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H16N4O6/c20-9-8-13-4-6-15(7-5-13)22-17(24)12-29-18(25)11-21-19(26)14-2-1-3-16(10-14)23(27)28/h1-7,10H,8,11-12H2,(H,21,26)(H,22,24)
InChIKeyJOCJONVKNHBVBV-UHFFFAOYSA-N
MW396.36 g/mol
LogP1.57
Rot. Bonds8

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 7605174) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID7605174
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESN#CCc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H16N4O6/c20-9-8-13-4-6-15(7-5-13)22-17(24)12-29-18(25)11-21-19(26)14-2-1-3-16(10-14)23(27)28/h1-7,10H,8,11-12H2,(H,21,26)(H,22,24)
InChIKeyJOCJONVKNHBVBV-UHFFFAOYSA-N
XLogP1.57
TPSA151.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843688
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 46789212
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7626424
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 28565443
[2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 40629950
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55316659
[2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 35652155
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 4840619
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843444
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843650

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 7605174) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is N#CCc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is JOCJONVKNHBVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c20-9-8-13-4-6-15(7-5-13)22-17(24)12-29-18(25)11-21-19(26)14-2-1-3-16(10-14)23(27)28/h1-7,10H,8,11-12H2,(H,21,26)(H,22,24).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 396.36 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 7605174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).