N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

C40H46N4O4 — CID 23828434

About N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 23828434) has the molecular formula C40H46N4O4 and a molecular weight of 646.83 g/mol. Its IUPAC name is N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 23828434
• Molecular Formula: C40H46N4O4
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.35
• IUPAC Name: N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCCCN(C)c1ccc(-c2cccc(CN(C(=O)Cc3ccccc3)C3CCC(N)CC3)c2)cc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C40H46N4O4/c1-3-4-21-43(2)36-19-13-31(24-35(36)42-40(46)32-14-20-37-38(25-32)48-27-47-37)30-12-8-11-29(22-30)26-44(34-17-15-33(41)16-18-34)39(45)23-28-9-6-5-7-10-28/h5-14,19-20,22,24-25,33-34H,3-4,15-18,21,23,26-27,41H2,1-2H3,(H,42,46)
• InChIKey: QSQGGUIXSVKWHL-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 23828434) is N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is CCCCN(C)c1ccc(-c2cccc(CN(C(=O)Cc3ccccc3)C3CCC(N)CC3)c2)cc1NC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is QSQGGUIXSVKWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O4/c1-3-4-21-43(2)36-19-13-31(24-35(36)42-40(46)32-14-20-37-38(25-32)48-27-47-37)30-12-8-11-29(22-30)26-44(34-17-15-33(41)16-18-34)39(45)23-28-9-6-5-7-10-28/h5-14,19-20,22,24-25,33-34H,3-4,15-18,21,23,26-27,41H2,1-2H3,(H,42,46).

What are the key properties of N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 646.83 g/mol, XLogP of 7.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 23828434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).