N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide

C29H30Cl3N5O2 — CID 21100911

About N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide

N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide (PubChem CID 21100911) has the molecular formula C29H30Cl3N5O2 and a molecular weight of 586.95 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide
• PubChem CID: 21100911
• Molecular Formula: C29H30Cl3N5O2
• Molecular Weight: 586.95 g/mol
• Exact Mass: 585.15
• IUPAC Name: N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide
• SMILES: COc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c(C)c2)CC1
• InChI: InChI=1S/C29H30Cl3N5O2/c1-18-14-19(4-6-21(18)28-34-24-16-22(31)23(32)17-25(24)35-28)29(38)33-8-3-9-36-10-12-37(13-11-36)26-15-20(30)5-7-27(26)39-2/h4-7,14-17H,3,8-13H2,1-2H3,(H,33,38)(H,34,35)
• InChIKey: VUHIYVFNMRSCJC-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.95
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide?

The IUPAC name of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide (CID 21100911) is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide.

What is the SMILES notation for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide?

The canonical SMILES for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide is COc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c(C)c2)CC1.

What is the InChIKey of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide?

The InChIKey is VUHIYVFNMRSCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl3N5O2/c1-18-14-19(4-6-21(18)28-34-24-16-22(31)23(32)17-25(24)35-28)29(38)33-8-3-9-36-10-12-37(13-11-36)26-15-20(30)5-7-27(26)39-2/h4-7,14-17H,3,8-13H2,1-2H3,(H,33,38)(H,34,35).

What are the key properties of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide?

N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide has a molecular weight of 586.95 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide is sourced from PubChem (CID 21100911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).