N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C25H28N4O3 — CID 31954921

About N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 31954921) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• PubChem CID: 31954921
• Molecular Formula: C25H28N4O3
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.22
• IUPAC Name: N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• SMILES: CCNC(=O)COc1ccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1
• InChI: InChI=1S/C25H28N4O3/c1-2-26-22(30)17-32-20-14-12-19(13-15-20)27-25(31)23-21-11-7-4-8-16-29(21)24(28-23)18-9-5-3-6-10-18/h3,5-6,9-10,12-15H,2,4,7-8,11,16-17H2,1H3,(H,26,30)(H,27,31)
• InChIKey: DWCPWESJLIKGPY-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The IUPAC name of N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 31954921) is N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

What is the SMILES notation for N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The canonical SMILES for N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CCNC(=O)COc1ccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1.

What is the InChIKey of N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The InChIKey is DWCPWESJLIKGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-2-26-22(30)17-32-20-14-12-19(13-15-20)27-25(31)23-21-11-7-4-8-16-29(21)24(28-23)18-9-5-3-6-10-18/h3,5-6,9-10,12-15H,2,4,7-8,11,16-17H2,1H3,(H,26,30)(H,27,31).

What are the key properties of N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 31954921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).