N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline

C33H39Cl2N7 — CID 10438610

About N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline

N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline (PubChem CID 10438610) has the molecular formula C33H39Cl2N7 and a molecular weight of 604.63 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline.

Molecular Properties

• Compound Name: N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline
• PubChem CID: 10438610
• Molecular Formula: C33H39Cl2N7
• Molecular Weight: 604.63 g/mol
• Exact Mass: 603.26
• IUPAC Name: N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline
• SMILES: CN1CCN(c2ccc3nc(-c4ccc5nc(CCCc6ccc(N(CCCl)CCCCl)cc6)[nH]c5c4)[nH]c3c2)CC1
• InChI: InChI=1S/C33H39Cl2N7/c1-40-18-20-42(21-19-40)27-11-13-29-31(23-27)39-33(38-29)25-8-12-28-30(22-25)37-32(36-28)5-2-4-24-6-9-26(10-7-24)41(17-15-35)16-3-14-34/h6-13,22-23H,2-5,14-21H2,1H3,(H,36,37)(H,38,39)
• InChIKey: JMMABCKENIXSAY-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 67.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline?

The IUPAC name of N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline (CID 10438610) is N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline.

What is the SMILES notation for N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline?

The canonical SMILES for N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline is CN1CCN(c2ccc3nc(-c4ccc5nc(CCCc6ccc(N(CCCl)CCCCl)cc6)[nH]c5c4)[nH]c3c2)CC1.

What is the InChIKey of N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline?

The InChIKey is JMMABCKENIXSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N7/c1-40-18-20-42(21-19-40)27-11-13-29-31(23-27)39-33(38-29)25-8-12-28-30(22-25)37-32(36-28)5-2-4-24-6-9-26(10-7-24)41(17-15-35)16-3-14-34/h6-13,22-23H,2-5,14-21H2,1H3,(H,36,37)(H,38,39).

What are the key properties of N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline?

N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline has a molecular weight of 604.63 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline is sourced from PubChem (CID 10438610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).