2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate

C21H32N2O3 — CID 3403787

IUPAC2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate
SMILESCC1(C)C2CCC1(C)C(OCCNCCOC(=O)Nc1ccccc1)C2
InChIInChI=1S/C21H32N2O3/c1-20(2)16-9-10-21(20,3)18(15-16)25-13-11-22-12-14-26-19(24)23-17-7-5-4-6-8-17/h4-8,16,18,22H,9-15H2,1-3H3,(H,23,24)
InChIKeyLBEOWKDSFZCIPA-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.06
Rot. Bonds8

About 2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate

2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate (PubChem CID 3403787) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate.

Molecular Properties

Compound Name2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate
PubChem CID3403787
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate
SMILESCC1(C)C2CCC1(C)C(OCCNCCOC(=O)Nc1ccccc1)C2
InChIInChI=1S/C21H32N2O3/c1-20(2)16-9-10-21(20,3)18(15-16)25-13-11-22-12-14-26-19(24)23-17-7-5-4-6-8-17/h4-8,16,18,22H,9-15H2,1-3H3,(H,23,24)
InChIKeyLBEOWKDSFZCIPA-UHFFFAOYSA-N
XLogP4.06
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl N-phenylglycinate
CID 5133457
3-Phenyl-1-{2-[(phenylcarbamoyl)amino]ethyl}-1-{2-[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]ethyl}urea (non-preferred name)
CID 3733293
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-phenylpiperazin-1-yl)acetate
CID 177645601
1-Cyclohexyl-3-(2-methylphenyl)-1-{2-[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]ethyl}urea
CID 4418595
N-(4-fluorophenyl)(1,7,7-trimethylbicyclo[2.2.1]hept-2-yloxy)carboxamide
CID 43835256
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate
CID 51682703
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate
CID 51682704
2-fluoro-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]aniline
CID 80394458
3-fluoro-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]aniline
CID 80394703
4-fluoro-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]aniline
CID 80394707
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate
CID 98158505
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate
CID 98158506

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate?
The IUPAC name of 2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate (CID 3403787) is 2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate.
What is the SMILES notation for 2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate?
The canonical SMILES for 2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate is CC1(C)C2CCC1(C)C(OCCNCCOC(=O)Nc1ccccc1)C2.
What is the InChIKey of 2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate?
The InChIKey is LBEOWKDSFZCIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-20(2)16-9-10-21(20,3)18(15-16)25-13-11-22-12-14-26-19(24)23-17-7-5-4-6-8-17/h4-8,16,18,22H,9-15H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate?
2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate has a molecular weight of 360.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethylamino]ethyl N-phenylcarbamate is sourced from PubChem (CID 3403787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).