4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine

C21H32N2O4 — CID 86892358

IUPAC4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC(OC2CCCCC2)CC1
InChIInChI=1S/C21H32N2O4/c1-16(2)26-21-9-8-18(23(24)25)14-17(21)15-22-12-10-20(11-13-22)27-19-6-4-3-5-7-19/h8-9,14,16,19-20H,3-7,10-13,15H2,1-2H3
InChIKeyHGNRGIZMWZSHSQ-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.70
Rot. Bonds7

About 4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine

4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine (PubChem CID 86892358) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine
PubChem CID86892358
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC(OC2CCCCC2)CC1
InChIInChI=1S/C21H32N2O4/c1-16(2)26-21-9-8-18(23(24)25)14-17(21)15-22-12-10-20(11-13-22)27-19-6-4-3-5-7-19/h8-9,14,16,19-20H,3-7,10-13,15H2,1-2H3
InChIKeyHGNRGIZMWZSHSQ-UHFFFAOYSA-N
XLogP4.70
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.70
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

1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 120776219
3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 111103059
1-[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922573
[2-(bromomethyl)-4-nitrophenoxy]cycloheptane
CID 82928848
[4-nitro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 103502418
1-(2-cyclohexyloxy-5-nitrophenyl)-N-methylmethanamine
CID 43472649
1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967839
(1R)-1-cyclohexyl-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81388796
methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730564
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916181

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine?
The IUPAC name of 4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine (CID 86892358) is 4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine.
What is the SMILES notation for 4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine?
The canonical SMILES for 4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine is CC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC(OC2CCCCC2)CC1.
What is the InChIKey of 4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine?
The InChIKey is HGNRGIZMWZSHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-16(2)26-21-9-8-18(23(24)25)14-17(21)15-22-12-10-20(11-13-22)27-19-6-4-3-5-7-19/h8-9,14,16,19-20H,3-7,10-13,15H2,1-2H3.
What are the key properties of 4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine?
4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine has a molecular weight of 376.50 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine is sourced from PubChem (CID 86892358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).