2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine

C22H27ClFN5 — CID 153290727

IUPAC2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine
SMILESCc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(CCN)c1C
InChIInChI=1S/C22H27ClFN5/c1-14-11-20-21(17(5-6-25)15(14)2)27-22(28-9-7-26-8-10-28)29(20)13-16-3-4-19(24)18(23)12-16/h3-4,11-12,26H,5-10,13,25H2,1-2H3
InChIKeyCDZOQAUZFBXBPA-UHFFFAOYSA-N
MW415.94 g/mol
LogP3.40
Rot. Bonds5

About 2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine

2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine (PubChem CID 153290727) has the molecular formula C22H27ClFN5 and a molecular weight of 415.94 g/mol. Its IUPAC name is 2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine
PubChem CID153290727
Molecular FormulaC22H27ClFN5
Molecular Weight415.94 g/mol
Exact Mass415.19
IUPAC Name2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine
SMILESCc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(CCN)c1C
InChIInChI=1S/C22H27ClFN5/c1-14-11-20-21(17(5-6-25)15(14)2)27-22(28-9-7-26-8-10-28)29(20)13-16-3-4-19(24)18(23)12-16/h3-4,11-12,26H,5-10,13,25H2,1-2H3
InChIKeyCDZOQAUZFBXBPA-UHFFFAOYSA-N
XLogP3.40
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile
CID 11572962
1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole
CID 2949939
1-(4-chlorobenzyl)-5,6-dimethyl-1H-benzimidazole
CID 683409
1-(3,4-Dichlorobenzyl)-7-Phenyl-1h-Benzimidazol-2-Amine
CID 42627579
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazole
CID 134814238
6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814239
6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814241
1-Benzyl-5-fluoro-2-piperazin-1-ylbenzimidazole
CID 9839681
5-Chloro-1-(phenylmethyl)-2-piperazin-1-ylbenzimidazole
CID 10806082
2-(4-Chloro-2-fluorophenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25114286
6-chloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814236
1-[(2S)-1-{6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazol-4-yl}pyrrolidin-2-yl]methanamine
CID 134814237

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine?
The IUPAC name of 2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine (CID 153290727) is 2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine is Cc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(CCN)c1C.
What is the InChIKey of 2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine?
The InChIKey is CDZOQAUZFBXBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN5/c1-14-11-20-21(17(5-6-25)15(14)2)27-22(28-9-7-26-8-10-28)29(20)13-16-3-4-19(24)18(23)12-16/h3-4,11-12,26H,5-10,13,25H2,1-2H3.
What are the key properties of 2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine?
2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine has a molecular weight of 415.94 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]ethanamine is sourced from PubChem (CID 153290727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).