N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C35H34N4O5 — CID 42822176

About N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42822176) has the molecular formula C35H34N4O5 and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 42822176
• Molecular Formula: C35H34N4O5
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.25
• IUPAC Name: N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N(C)Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C35H34N4O5/c1-24-8-10-26(11-9-24)34(41)39-18-16-38(17-19-39)30-14-13-28(36-33(40)27-12-15-31-32(20-27)44-23-43-31)21-29(30)35(42)37(2)22-25-6-4-3-5-7-25/h3-15,20-21H,16-19,22-23H2,1-2H3,(H,36,40)
• InChIKey: MQTRJBRQEVRYGK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 42822176) is N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N(C)Cc3ccccc3)CC2)cc1.

What is the InChIKey of N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is MQTRJBRQEVRYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O5/c1-24-8-10-26(11-9-24)34(41)39-18-16-38(17-19-39)30-14-13-28(36-33(40)27-12-15-31-32(20-27)44-23-43-31)21-29(30)35(42)37(2)22-25-6-4-3-5-7-25/h3-15,20-21H,16-19,22-23H2,1-2H3,(H,36,40).

What are the key properties of N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 590.68 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42822176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).