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

C18H27N3O4 — CID 66877331

IUPACtert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
SMILESCc1ccc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O4/c1-12-5-10-15(16(11-12)21(23)24)19-13-6-8-14(9-7-13)20-17(22)25-18(2,3)4/h5,10-11,13-14,19H,6-9H2,1-4H3,(H,20,22)
InChIKeyHAJQJELQUYQVCP-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.15
Rot. Bonds4

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

tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate (PubChem CID 66877331) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
PubChem CID66877331
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
SMILESCc1ccc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O4/c1-12-5-10-15(16(11-12)21(23)24)19-13-6-8-14(9-7-13)20-17(22)25-18(2,3)4/h5,10-11,13-14,19H,6-9H2,1-4H3,(H,20,22)
InChIKeyHAJQJELQUYQVCP-UHFFFAOYSA-N
XLogP4.15
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.15
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-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate
CID 126737357
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate
CID 162531199
tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
CID 113267947
tert-butyl N-[(1R)-3-(2-bromo-4-methylanilino)cyclopentyl]carbamate
CID 129193732
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
CID 113456259
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate
CID 126737502

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate (CID 66877331) is tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate is Cc1ccc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate?
The InChIKey is HAJQJELQUYQVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12-5-10-15(16(11-12)21(23)24)19-13-6-8-14(9-7-13)20-17(22)25-18(2,3)4/h5,10-11,13-14,19H,6-9H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate?
tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 4.15, 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-(4-methyl-2-nitroanilino)cyclohexyl]carbamate is sourced from PubChem (CID 66877331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).