1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole

C23H29ClN4O — CID 86761058

IUPAC1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole
SMILESCc1ccc2c(ncn2-c2ccc(OCCCN3CCN(C)CC3)cc2Cl)c1C
InChIInChI=1S/C23H29ClN4O/c1-17-5-7-22-23(18(17)2)25-16-28(22)21-8-6-19(15-20(21)24)29-14-4-9-27-12-10-26(3)11-13-27/h5-8,15-16H,4,9-14H2,1-3H3
InChIKeyKDVUUKCVTIFUID-UHFFFAOYSA-N
MW412.97 g/mol
LogP4.31
Rot. Bonds6

About 1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole

1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole (PubChem CID 86761058) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole.

Molecular Properties

Compound Name1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole
PubChem CID86761058
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole
SMILESCc1ccc2c(ncn2-c2ccc(OCCCN3CCN(C)CC3)cc2Cl)c1C
InChIInChI=1S/C23H29ClN4O/c1-17-5-7-22-23(18(17)2)25-16-28(22)21-8-6-19(15-20(21)24)29-14-4-9-27-12-10-26(3)11-13-27/h5-8,15-16H,4,9-14H2,1-3H3
InChIKeyKDVUUKCVTIFUID-UHFFFAOYSA-N
XLogP4.31
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline
CID 130424581
2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole
CID 11258459
2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole
CID 11395949
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
3-(4-chlorophenyl)-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,2-oxazole
CID 10112327
6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde
CID 165399853
1-methyl-4-[2-[[7-[2-(4-methylpiperazin-1-yl)ethoxy]-9H-fluoren-2-yl]oxy]ethyl]piperazine
CID 86567481
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 142055515
5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine
CID 141139746
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole?
The IUPAC name of 1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole (CID 86761058) is 1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole.
What is the SMILES notation for 1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole?
The canonical SMILES for 1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole is Cc1ccc2c(ncn2-c2ccc(OCCCN3CCN(C)CC3)cc2Cl)c1C.
What is the InChIKey of 1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole?
The InChIKey is KDVUUKCVTIFUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c1-17-5-7-22-23(18(17)2)25-16-28(22)21-8-6-19(15-20(21)24)29-14-4-9-27-12-10-26(3)11-13-27/h5-8,15-16H,4,9-14H2,1-3H3.
What are the key properties of 1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole?
1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole has a molecular weight of 412.97 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,5-dimethylbenzimidazole is sourced from PubChem (CID 86761058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).