2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C27H34N4O — CID 55484019

About 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 55484019) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• PubChem CID: 55484019
• Molecular Formula: C27H34N4O
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.27
• IUPAC Name: 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• SMILES: CC(NC(=O)CN1CCCN(Cc2ccc(C#N)cc2)CC1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C27H34N4O/c1-21(25-12-11-24-5-2-3-6-26(24)17-25)29-27(32)20-31-14-4-13-30(15-16-31)19-23-9-7-22(18-28)8-10-23/h7-12,17,21H,2-6,13-16,19-20H2,1H3,(H,29,32)
• InChIKey: GFTOHZBBCXKWCW-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.60
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 55484019) is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is CC(NC(=O)CN1CCCN(Cc2ccc(C#N)cc2)CC1)c1ccc2c(c1)CCCC2.

What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

The InChIKey is GFTOHZBBCXKWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O/c1-21(25-12-11-24-5-2-3-6-26(24)17-25)29-27(32)20-31-14-4-13-30(15-16-31)19-23-9-7-22(18-28)8-10-23/h7-12,17,21H,2-6,13-16,19-20H2,1H3,(H,29,32).

What are the key properties of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 430.60 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 55484019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).