1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole

C27H36FN5O — CID 150036201

IUPAC1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole
SMILESCc1cc(OCCN2CCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C27H36FN5O/c1-19-14-23-26(24(15-19)34-13-12-31-8-4-5-9-31)30-27(32-10-6-29-7-11-32)33(23)18-22-16-20(2)25(28)21(3)17-22/h14-17,29H,4-13,18H2,1-3H3
InChIKeyDIHPOAGDGITPPR-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.03
Rot. Bonds7

About 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole

1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole (PubChem CID 150036201) has the molecular formula C27H36FN5O and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole.

Molecular Properties

Compound Name1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole
PubChem CID150036201
Molecular FormulaC27H36FN5O
Molecular Weight465.62 g/mol
Exact Mass465.29
IUPAC Name1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole
SMILESCc1cc(OCCN2CCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C27H36FN5O/c1-19-14-23-26(24(15-19)34-13-12-31-8-4-5-9-31)30-27(32-10-6-29-7-11-32)33(23)18-22-16-20(2)25(28)21(3)17-22/h14-17,29H,4-13,18H2,1-3H3
InChIKeyDIHPOAGDGITPPR-UHFFFAOYSA-N
XLogP4.03
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,6-Difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-4-methoxy-benzimidazole
CID 492672
[2-(1H-Benzoimidazol-4-yloxy)-ethyl]-benzyl-amine
CID 9881815
1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-3-ethylurea
CID 21366049
Benzyl-[2-(2-trifluoromethyl-1H-benzoimidazol-4-yloxy)-ethyl]-amine
CID 9840672
1-Benzyl-7-methoxy-2-piperazin-1-ylbenzimidazole
CID 11723654
3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-2-methyl-propenyl)-phenylamine
CID 44274930
3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenylamine
CID 44274931
3-(3-{2-Ethyl-6-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenylamine
CID 44275249
2-Phenoxymethyl-1-{3-[1-((Z)-3-phenyl-allyl)-piperidin-4-yl]-propyl}-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372422
1-{3-[1-(3-Methyl-butyl)-piperidin-4-yl]-propyl}-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44373119
1-[3-(1-Isobutyl-piperidin-4-yl)-propyl]-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44373166
2-(Trifluoromethyl)-8-(benzylaminomethyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazole
CID 9820313

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole?
The IUPAC name of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole (CID 150036201) is 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole.
What is the SMILES notation for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole?
The canonical SMILES for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole is Cc1cc(OCCN2CCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.
What is the InChIKey of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole?
The InChIKey is DIHPOAGDGITPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O/c1-19-14-23-26(24(15-19)34-13-12-31-8-4-5-9-31)30-27(32-10-6-29-7-11-32)33(23)18-22-16-20(2)25(28)21(3)17-22/h14-17,29H,4-13,18H2,1-3H3.
What are the key properties of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole?
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole has a molecular weight of 465.62 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole is sourced from PubChem (CID 150036201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).