tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate

C25H37N3O5 — CID 142446210

IUPACtert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate
SMILESCN(CC1CCC(C(=O)N2CCC(c3ccc([N+](=O)[O-])cc3)CC2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O5/c1-25(2,3)33-24(30)26(4)17-18-5-7-21(8-6-18)23(29)27-15-13-20(14-16-27)19-9-11-22(12-10-19)28(31)32/h9-12,18,20-21H,5-8,13-17H2,1-4H3
InChIKeyLBTHVAGDLFHYFK-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.97
Rot. Bonds5

About tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate

tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate (PubChem CID 142446210) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate
PubChem CID142446210
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Nametert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate
SMILESCN(CC1CCC(C(=O)N2CCC(c3ccc([N+](=O)[O-])cc3)CC2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O5/c1-25(2,3)33-24(30)26(4)17-18-5-7-21(8-6-18)23(29)27-15-13-20(14-16-27)19-9-11-22(12-10-19)28(31)32/h9-12,18,20-21H,5-8,13-17H2,1-4H3
InChIKeyLBTHVAGDLFHYFK-UHFFFAOYSA-N
XLogP4.97
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.97
H-Bond Donors ≤ 50
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-(4-methoxyphenyl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate
CID 142446347
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60563491
tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane
CID 142611114
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
tert-butyl N-[2-[4-(4-aminophenyl)piperidin-1-yl]ethyl]-N-methylcarbamate
CID 59843161
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate
CID 72686712
tert-butyl (Z)-2-[[4-(4-pyridin-3-ylpiperidine-1-carbonyl)cyclohexyl]methyl]but-2-enoate
CID 142446255
tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
CID 142248629
tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate
CID 149194914
4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid
CID 175208090
tert-butyl N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]carbamate
CID 66805336

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate (CID 142446210) is tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate is CN(CC1CCC(C(=O)N2CCC(c3ccc([N+](=O)[O-])cc3)CC2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate?
The InChIKey is LBTHVAGDLFHYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-25(2,3)33-24(30)26(4)17-18-5-7-21(8-6-18)23(29)27-15-13-20(14-16-27)19-9-11-22(12-10-19)28(31)32/h9-12,18,20-21H,5-8,13-17H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate?
tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 142446210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).