1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol

C31H36N2O4 — CID 71313936

About 1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol

1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol (PubChem CID 71313936) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol
• PubChem CID: 71313936
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: 1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol
• SMILES: COc1ccccc1OCCN(Cc1ccccc1)CC(O)COc1cccc2[nH]c3c(c12)CCCC3
• InChI: InChI=1S/C31H36N2O4/c1-35-28-15-7-8-16-29(28)36-19-18-33(20-23-10-3-2-4-11-23)21-24(34)22-37-30-17-9-14-27-31(30)25-12-5-6-13-26(25)32-27/h2-4,7-11,14-17,24,32,34H,5-6,12-13,18-22H2,1H3
• InChIKey: OKDXKHYNAUXFOB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 66.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol?

The IUPAC name of 1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol (CID 71313936) is 1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol.

What is the SMILES notation for 1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol?

The canonical SMILES for 1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol is COc1ccccc1OCCN(Cc1ccccc1)CC(O)COc1cccc2[nH]c3c(c12)CCCC3.

What is the InChIKey of 1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol?

The InChIKey is OKDXKHYNAUXFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-35-28-15-7-8-16-29(28)36-19-18-33(20-23-10-3-2-4-11-23)21-24(34)22-37-30-17-9-14-27-31(30)25-12-5-6-13-26(25)32-27/h2-4,7-11,14-17,24,32,34H,5-6,12-13,18-22H2,1H3.

What are the key properties of 1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol?

1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol has a molecular weight of 500.64 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[benzyl-[2-(2-methoxyphenoxy)ethyl]amino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol is sourced from PubChem (CID 71313936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).