N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline

C35H46N2O3 — CID 66627901

About N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline

N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline (PubChem CID 66627901) has the molecular formula C35H46N2O3 and a molecular weight of 542.76 g/mol. Its IUPAC name is N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline.

Molecular Properties

• Compound Name: N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline
• PubChem CID: 66627901
• Molecular Formula: C35H46N2O3
• Molecular Weight: 542.76 g/mol
• Exact Mass: 542.35
• IUPAC Name: N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline
• SMILES: COc1ccc2c(c1)CC(C)(C)C(c1ccc(OC)cc1NCc1ccc(OCCN3CCCCCC3)cc1)C2
• InChI: InChI=1S/C35H46N2O3/c1-35(2)24-28-21-30(38-3)14-11-27(28)22-33(35)32-16-15-31(39-4)23-34(32)36-25-26-9-12-29(13-10-26)40-20-19-37-17-7-5-6-8-18-37/h9-16,21,23,33,36H,5-8,17-20,22,24-25H2,1-4H3
• InChIKey: CCVJKDGEZQWUFU-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.76
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline?

The IUPAC name of N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline (CID 66627901) is N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline.

What is the SMILES notation for N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline?

The canonical SMILES for N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline is COc1ccc2c(c1)CC(C)(C)C(c1ccc(OC)cc1NCc1ccc(OCCN3CCCCCC3)cc1)C2.

What is the InChIKey of N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline?

The InChIKey is CCVJKDGEZQWUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O3/c1-35(2)24-28-21-30(38-3)14-11-27(28)22-33(35)32-16-15-31(39-4)23-34(32)36-25-26-9-12-29(13-10-26)40-20-19-37-17-7-5-6-8-18-37/h9-16,21,23,33,36H,5-8,17-20,22,24-25H2,1-4H3.

What are the key properties of N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline?

N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline has a molecular weight of 542.76 g/mol, XLogP of 7.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline is sourced from PubChem (CID 66627901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).