2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole

C30H34Cl2N4O2 — CID 171791490

IUPAC2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole
SMILESCC(C)Oc1ccc2c(c1)nc(-c1ccc(OCCN3CCN(C)CC3)cc1Cl)n2Cc1cccc(Cl)c1
InChIInChI=1S/C30H34Cl2N4O2/c1-21(2)38-25-8-10-29-28(19-25)33-30(36(29)20-22-5-4-6-23(31)17-22)26-9-7-24(18-27(26)32)37-16-15-35-13-11-34(3)12-14-35/h4-10,17-19,21H,11-16,20H2,1-3H3
InChIKeyZPHVSXQLPSYKPJ-UHFFFAOYSA-N
MW553.53 g/mol
LogP6.47
Rot. Bonds9

About 2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole

2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole (PubChem CID 171791490) has the molecular formula C30H34Cl2N4O2 and a molecular weight of 553.53 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole.

Molecular Properties

Compound Name2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole
PubChem CID171791490
Molecular FormulaC30H34Cl2N4O2
Molecular Weight553.53 g/mol
Exact Mass552.21
IUPAC Name2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole
SMILESCC(C)Oc1ccc2c(c1)nc(-c1ccc(OCCN3CCN(C)CC3)cc1Cl)n2Cc1cccc(Cl)c1
InChIInChI=1S/C30H34Cl2N4O2/c1-21(2)38-25-8-10-29-28(19-25)33-30(36(29)20-22-5-4-6-23(31)17-22)26-9-7-24(18-27(26)32)37-16-15-35-13-11-34(3)12-14-35/h4-10,17-19,21H,11-16,20H2,1-3H3
InChIKeyZPHVSXQLPSYKPJ-UHFFFAOYSA-N
XLogP6.47
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791737
1-[(3-chlorophenyl)methyl]-2-(2,4-dichlorophenyl)benzimidazole
CID 134083955
methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate
CID 178028996
9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine
CID 171791944
tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate
CID 171791931
4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid
CID 171791899
8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791551
2-(2,4-dichlorophenyl)-1-[4-(4-ethylphenoxy)butyl]benzimidazole
CID 16987792
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole
CID 16987795
1-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-4-methylpiperazine
CID 60500567
3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 91179241
1-methyl-4-[2-[[7-[2-(4-methylpiperazin-1-yl)ethoxy]-9H-fluoren-2-yl]oxy]ethyl]piperazine
CID 86567481

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole?
The IUPAC name of 2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole (CID 171791490) is 2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole.
What is the SMILES notation for 2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole?
The canonical SMILES for 2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole is CC(C)Oc1ccc2c(c1)nc(-c1ccc(OCCN3CCN(C)CC3)cc1Cl)n2Cc1cccc(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole?
The InChIKey is ZPHVSXQLPSYKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O2/c1-21(2)38-25-8-10-29-28(19-25)33-30(36(29)20-22-5-4-6-23(31)17-22)26-9-7-24(18-27(26)32)37-16-15-35-13-11-34(3)12-14-35/h4-10,17-19,21H,11-16,20H2,1-3H3.
What are the key properties of 2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole?
2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole has a molecular weight of 553.53 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[(3-chlorophenyl)methyl]-5-propan-2-yloxybenzimidazole is sourced from PubChem (CID 171791490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).