tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate

C20H32N2O4 — CID 70920497

IUPACtert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate
SMILESCCc1cc([N+](=O)[O-])c(NCCCCCCC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C20H32N2O4/c1-6-16-14-18(22(24)25)17(13-15(16)2)21-12-10-8-7-9-11-19(23)26-20(3,4)5/h13-14,21H,6-12H2,1-5H3
InChIKeyJQHAOZQMAJGWTC-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.17
Rot. Bonds10

About tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate

tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate (PubChem CID 70920497) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate.

Molecular Properties

Compound Nametert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate
PubChem CID70920497
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Nametert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate
SMILESCCc1cc([N+](=O)[O-])c(NCCCCCCC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C20H32N2O4/c1-6-16-14-18(22(24)25)17(13-15(16)2)21-12-10-8-7-9-11-19(23)26-20(3,4)5/h13-14,21H,6-12H2,1-5H3
InChIKeyJQHAOZQMAJGWTC-UHFFFAOYSA-N
XLogP5.17
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
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methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
CID 147159057
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
CID 15451622
3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
CID 163261578
tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 158099083
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol
CID 176824039
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate
CID 18695390
2,4-dimethyl-5-nitro-N-octylaniline
CID 104757498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate?
The IUPAC name of tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate (CID 70920497) is tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate.
What is the SMILES notation for tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate?
The canonical SMILES for tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate is CCc1cc([N+](=O)[O-])c(NCCCCCCC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate?
The InChIKey is JQHAOZQMAJGWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-6-16-14-18(22(24)25)17(13-15(16)2)21-12-10-8-7-9-11-19(23)26-20(3,4)5/h13-14,21H,6-12H2,1-5H3.
What are the key properties of tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate?
tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate has a molecular weight of 364.49 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate is sourced from PubChem (CID 70920497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).