[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

C21H22N4O6 — CID 55467414

IUPAC[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C21H22N4O6/c1-24(2)18-9-8-16(25(29)30)11-17(18)21(28)31-12-19(26)22-15-5-3-4-13(10-15)20(27)23-14-6-7-14/h3-5,8-11,14H,6-7,12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyWXEXNBUWESEFEH-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.35
Rot. Bonds8

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

[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 55467414) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID55467414
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C21H22N4O6/c1-24(2)18-9-8-16(25(29)30)11-17(18)21(28)31-12-19(26)22-15-5-3-4-13(10-15)20(27)23-14-6-7-14/h3-5,8-11,14H,6-7,12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyWXEXNBUWESEFEH-UHFFFAOYSA-N
XLogP2.35
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
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-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684829
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684824
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684669
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684906
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 42039111
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide
CID 55518296
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684908
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 11913267
2-(dimethylamino)-N-(4-hydroxycyclohexyl)-5-nitrobenzamide
CID 78767627
N-cyclopropyl-2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]benzamide
CID 42747482
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 9008380
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684943

Frequently Asked Questions

What is the IUPAC name of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (CID 55467414) is [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is WXEXNBUWESEFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-24(2)18-9-8-16(25(29)30)11-17(18)21(28)31-12-19(26)22-15-5-3-4-13(10-15)20(27)23-14-6-7-14/h3-5,8-11,14H,6-7,12H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 426.43 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 55467414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).