(7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate

C39H68N2O2 — CID 21330373

IUPAC(7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(Cc1ccccc1)C(=O)OC1CC(C)(CC)NC2(CCCC2)C1C
InChIInChI=1S/C39H68N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-31-41(33-35-27-22-21-23-28-35)37(42)43-36-32-38(4,6-2)40-39(34(36)3)29-24-25-30-39/h21-23,27-28,34,36,40H,5-20,24-26,29-33H2,1-4H3
InChIKeyYEWNZGUSNZPROZ-UHFFFAOYSA-N
MW596.99 g/mol
LogP11.37
Rot. Bonds21

About (7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate

(7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate (PubChem CID 21330373) has the molecular formula C39H68N2O2 and a molecular weight of 596.99 g/mol. Its IUPAC name is (7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate.

Molecular Properties

Compound Name(7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate
PubChem CID21330373
Molecular FormulaC39H68N2O2
Molecular Weight596.99 g/mol
Exact Mass596.53
IUPAC Name(7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(Cc1ccccc1)C(=O)OC1CC(C)(CC)NC2(CCCC2)C1C
InChIInChI=1S/C39H68N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-31-41(33-35-27-22-21-23-28-35)37(42)43-36-32-38(4,6-2)40-39(34(36)3)29-24-25-30-39/h21-23,27-28,34,36,40H,5-20,24-26,29-33H2,1-4H3
InChIKeyYEWNZGUSNZPROZ-UHFFFAOYSA-N
XLogP11.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.99
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-4-[6-(hexylcarbamoyloxy)hexylcarbamoyloxy] piperidine
CID 2729115
(4S,6S)-6-(2-methylpropyl)-4-phenyl-1,3-oxazinan-2-one
CID 101155622
(7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one
CID 5387443
[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate
CID 141079051
[(1S,2R)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate
CID 166724158
[2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate
CID 166724498
[(1S)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate
CID 166724503
[(2R)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate
CID 166724553
tert-butyl (2R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
CID 169114619
[(1S,2R)-2-[(1S)-2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
CID 175146435
[(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
CID 175146439
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
CID 175932528

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate?
The IUPAC name of (7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate (CID 21330373) is (7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate.
What is the SMILES notation for (7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate?
The canonical SMILES for (7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCN(Cc1ccccc1)C(=O)OC1CC(C)(CC)NC2(CCCC2)C1C.
What is the InChIKey of (7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate?
The InChIKey is YEWNZGUSNZPROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-31-41(33-35-27-22-21-23-28-35)37(42)43-36-32-38(4,6-2)40-39(34(36)3)29-24-25-30-39/h21-23,27-28,34,36,40H,5-20,24-26,29-33H2,1-4H3.
What are the key properties of (7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate?
(7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate has a molecular weight of 596.99 g/mol, XLogP of 11.37, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-7,10-dimethyl-6-azaspiro[4.5]decan-9-yl) N-benzyl-N-octadecylcarbamate is sourced from PubChem (CID 21330373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).