4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide

C28H30N4O2 — CID 72687319

About 4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide

4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 72687319) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide
• PubChem CID: 72687319
• Molecular Formula: C28H30N4O2
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.24
• IUPAC Name: 4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide
• SMILES: CC1CC(=Cc2ccccc2)c2nc3ccccc3c(C(=O)N3CCCN(C(N)=O)CC3)c2C1
• InChI: InChI=1S/C28H30N4O2/c1-19-16-21(18-20-8-3-2-4-9-20)26-23(17-19)25(22-10-5-6-11-24(22)30-26)27(33)31-12-7-13-32(15-14-31)28(29)34/h2-6,8-11,18-19H,7,12-17H2,1H3,(H2,29,34)
• InChIKey: FPVDWXPBGRMSOO-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 79.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide (CID 72687319) is 4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide is CC1CC(=Cc2ccccc2)c2nc3ccccc3c(C(=O)N3CCCN(C(N)=O)CC3)c2C1.

What is the InChIKey of 4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide?

The InChIKey is FPVDWXPBGRMSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-19-16-21(18-20-8-3-2-4-9-20)26-23(17-19)25(22-10-5-6-11-24(22)30-26)27(33)31-12-7-13-32(15-14-31)28(29)34/h2-6,8-11,18-19H,7,12-17H2,1H3,(H2,29,34).

What are the key properties of 4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide?

4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 72687319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).