[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C21H23N3O5 — CID 7837413

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c(C)c1
InChIInChI=1S/C21H23N3O5/c1-14-5-7-18(15(2)11-14)22-20(25)13-29-21(26)17-12-16(24(27)28)6-8-19(17)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,25)
InChIKeyUJIBCBFYQYQRDI-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.61
Rot. Bonds6

About [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 7837413) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID7837413
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c(C)c1
InChIInChI=1S/C21H23N3O5/c1-14-5-7-18(15(2)11-14)22-20(25)13-29-21(26)17-12-16(24(27)28)6-8-19(17)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,25)
InChIKeyUJIBCBFYQYQRDI-UHFFFAOYSA-N
XLogP3.61
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 46793012
[2-(2-methoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 4829003
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777374
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777410
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837390
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837357
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7593844
methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 35962700
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 46792973
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 7837413) is [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is Cc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is UJIBCBFYQYQRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14-5-7-18(15(2)11-14)22-20(25)13-29-21(26)17-12-16(24(27)28)6-8-19(17)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,25).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 397.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7837413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).