[(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate

C27H44N2O3 — CID 10456144

About [(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate

[(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate (PubChem CID 10456144) has the molecular formula C27H44N2O3 and a molecular weight of 444.66 g/mol. Its IUPAC name is [(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate
• PubChem CID: 10456144
• Molecular Formula: C27H44N2O3
• Molecular Weight: 444.66 g/mol
• Exact Mass: 444.34
• IUPAC Name: [(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate
• SMILES: CCCCCOc1ccccc1NC(=O)O[C@@H]1[C@H](CN(CC)CC)[C@@H]2CC[C@@]1(C)C2(C)C
• InChI: InChI=1S/C27H44N2O3/c1-7-10-13-18-31-23-15-12-11-14-22(23)28-25(30)32-24-20(19-29(8-2)9-3)21-16-17-27(24,6)26(21,4)5/h11-12,14-15,20-21,24H,7-10,13,16-19H2,1-6H3,(H,28,30)/t20-,21+,24-,27-/m1/s1
• InChIKey: PCNNLAGXJZYDEO-MIDQIFMJSA-N
• XLogP: 6.59
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.66
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate?

The IUPAC name of [(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate (CID 10456144) is [(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate.

What is the SMILES notation for [(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate?

The canonical SMILES for [(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate is CCCCCOc1ccccc1NC(=O)O[C@@H]1[C@H](CN(CC)CC)[C@@H]2CC[C@@]1(C)C2(C)C.

What is the InChIKey of [(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate?

The InChIKey is PCNNLAGXJZYDEO-MIDQIFMJSA-N. The full InChI is InChI=1S/C27H44N2O3/c1-7-10-13-18-31-23-15-12-11-14-22(23)28-25(30)32-24-20(19-29(8-2)9-3)21-16-17-27(24,6)26(21,4)5/h11-12,14-15,20-21,24H,7-10,13,16-19H2,1-6H3,(H,28,30)/t20-,21+,24-,27-/m1/s1.

What are the key properties of [(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate?

[(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate has a molecular weight of 444.66 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate is sourced from PubChem (CID 10456144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).