tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate

C17H25N3O4 — CID 59135470

IUPACtert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(21)19-13-10-8-12(9-11-13)18-14-6-4-5-7-15(14)20(22)23/h4-7,12-13,18H,8-11H2,1-3H3,(H,19,21)
InChIKeyXDNVSFIQUBTFIM-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate

tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate (PubChem CID 59135470) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
PubChem CID59135470
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(21)19-13-10-8-12(9-11-13)18-14-6-4-5-7-15(14)20(22)23/h4-7,12-13,18H,8-11H2,1-3H3,(H,19,21)
InChIKeyXDNVSFIQUBTFIM-UHFFFAOYSA-N
XLogP3.84
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate
CID 126737357
tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate
CID 150638066
tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
CID 113267947
N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline
CID 43225012
tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate
CID 107629945
tert-butyl N-[4-(2-bromo-3-methylanilino)cyclohexyl]carbamate
CID 103821402
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate (CID 59135470) is tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate?
The InChIKey is XDNVSFIQUBTFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)24-16(21)19-13-10-8-12(9-11-13)18-14-6-4-5-7-15(14)20(22)23/h4-7,12-13,18H,8-11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate?
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate has a molecular weight of 335.40 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate is sourced from PubChem (CID 59135470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).