2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

C20H31ClN4O3 — CID 9131080

About 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 9131080) has the molecular formula C20H31ClN4O3 and a molecular weight of 410.95 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
• PubChem CID: 9131080
• Molecular Formula: C20H31ClN4O3
• Molecular Weight: 410.95 g/mol
• Exact Mass: 410.21
• IUPAC Name: 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)cc1Cl
• InChI: InChI=1S/C20H31ClN4O3/c1-20(2,3)23-19(27)14-25-9-5-8-24(10-11-25)13-18(26)22-15-6-7-17(28-4)16(21)12-15/h6-7,12H,5,8-11,13-14H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: CVVAZASTTBRNMT-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.95
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (CID 9131080) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)cc1Cl.

What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?

The InChIKey is CVVAZASTTBRNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3/c1-20(2,3)23-19(27)14-25-9-5-8-24(10-11-25)13-18(26)22-15-6-7-17(28-4)16(21)12-15/h6-7,12H,5,8-11,13-14H2,1-4H3,(H,22,26)(H,23,27).

What are the key properties of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide has a molecular weight of 410.95 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 9131080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).