2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole

C21H25FN4O2 — CID 166363510

IUPAC2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole
SMILESCOc1ccc(C2CN(Cc3nc4c(F)cccc4[nH]3)CCN2C)cc1OC
InChIInChI=1S/C21H25FN4O2/c1-25-9-10-26(13-20-23-16-6-4-5-15(22)21(16)24-20)12-17(25)14-7-8-18(27-2)19(11-14)28-3/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,23,24)
InChIKeyPNWPCOMODCGOOB-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.21
Rot. Bonds5

About 2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole

2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole (PubChem CID 166363510) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole
PubChem CID166363510
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole
SMILESCOc1ccc(C2CN(Cc3nc4c(F)cccc4[nH]3)CCN2C)cc1OC
InChIInChI=1S/C21H25FN4O2/c1-25-9-10-26(13-20-23-16-6-4-5-15(22)21(16)24-20)12-17(25)14-7-8-18(27-2)19(11-14)28-3/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,23,24)
InChIKeyPNWPCOMODCGOOB-UHFFFAOYSA-N
XLogP3.21
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-4-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazole
CID 97094603
1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-ol
CID 110931038
4-fluoro-2-[[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1H-benzimidazole
CID 95751044
(2S)-2-(4-methoxyphenyl)-1-methyl-4-(pyridin-2-ylmethyl)piperazine
CID 124976190
N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-2-methoxyethanamine
CID 63772504
(2R)-N-cyclopropyl-2-[1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetamide
CID 129489846
2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane
CID 82623166
2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125417680
1-[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 110293369
2-(4-methoxyphenyl)-1-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 110098244
2-[(3,4-dimethylphenyl)methyl]-4-fluoro-1H-benzimidazole
CID 64722128
1-(1H-benzimidazol-2-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
CID 45247036

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole (CID 166363510) is 2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole is COc1ccc(C2CN(Cc3nc4c(F)cccc4[nH]3)CCN2C)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole?
The InChIKey is PNWPCOMODCGOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-25-9-10-26(13-20-23-16-6-4-5-15(22)21(16)24-20)12-17(25)14-7-8-18(27-2)19(11-14)28-3/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,23,24).
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole?
2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole has a molecular weight of 384.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]methyl]-4-fluoro-1H-benzimidazole is sourced from PubChem (CID 166363510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).