tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate

C23H34N4O5 — CID 126737502

IUPACtert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate
SMILESCN(C(=O)c1ccc(NC2CC(NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C23H34N4O5/c1-23(2,3)32-22(29)25-17-13-16(14-17)24-19-11-10-15(12-20(19)27(30)31)21(28)26(4)18-8-6-5-7-9-18/h10-12,16-18,24H,5-9,13-14H2,1-4H3,(H,25,29)
InChIKeyUKJHCWNZTRFTMM-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate

tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate (PubChem CID 126737502) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate
PubChem CID126737502
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Nametert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate
SMILESCN(C(=O)c1ccc(NC2CC(NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C23H34N4O5/c1-23(2,3)32-22(29)25-17-13-16(14-17)24-19-11-10-15(12-20(19)27(30)31)21(28)26(4)18-8-6-5-7-9-18/h10-12,16-18,24H,5-9,13-14H2,1-4H3,(H,25,29)
InChIKeyUKJHCWNZTRFTMM-UHFFFAOYSA-N
XLogP4.47
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-cyclohexyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 17396951
N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 115649333
tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
4-(cyclopropylamino)-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 134047047
tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate
CID 162531199
1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
CID 25329506
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
tert-butyl N-[3-[4-(dimethylamino)-2-methylanilino]cyclobutyl]carbamate
CID 103759400
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate (CID 126737502) is tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate is CN(C(=O)c1ccc(NC2CC(NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate?
The InChIKey is UKJHCWNZTRFTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-23(2,3)32-22(29)25-17-13-16(14-17)24-19-11-10-15(12-20(19)27(30)31)21(28)26(4)18-8-6-5-7-9-18/h10-12,16-18,24H,5-9,13-14H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate?
tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate has a molecular weight of 446.55 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate is sourced from PubChem (CID 126737502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).