2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid

C33H42N2O3 — CID 90736317

About 2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid

2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid (PubChem CID 90736317) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is 2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: 2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid
• PubChem CID: 90736317
• Molecular Formula: C33H42N2O3
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.32
• IUPAC Name: 2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid
• SMILES: CC(N(CCOc1cccc2c1C[C@H](N(Cc1ccccc1)Cc1ccccc1)CC2)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C33H42N2O3/c1-25(33(2,3)4)35(32(36)37)20-21-38-31-17-11-16-28-18-19-29(22-30(28)31)34(23-26-12-7-5-8-13-26)24-27-14-9-6-10-15-27/h5-17,25,29H,18-24H2,1-4H3,(H,36,37)/t25?,29-/m1/s1
• InChIKey: KXIWVMIANFPPOP-SNSSHHSLSA-N
• XLogP: 7.04
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid?

The IUPAC name of 2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid (CID 90736317) is 2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid.

What is the SMILES notation for 2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid?

The canonical SMILES for 2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid is CC(N(CCOc1cccc2c1C[C@H](N(Cc1ccccc1)Cc1ccccc1)CC2)C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid?

The InChIKey is KXIWVMIANFPPOP-SNSSHHSLSA-N. The full InChI is InChI=1S/C33H42N2O3/c1-25(33(2,3)4)35(32(36)37)20-21-38-31-17-11-16-28-18-19-29(22-30(28)31)34(23-26-12-7-5-8-13-26)24-27-14-9-6-10-15-27/h5-17,25,29H,18-24H2,1-4H3,(H,36,37)/t25?,29-/m1/s1.

What are the key properties of 2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid?

2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid has a molecular weight of 514.71 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid is sourced from PubChem (CID 90736317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).