2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine

C23H30FN5O — CID 150358218

IUPAC2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine
SMILESCc1cc(OCCN)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C23H30FN5O/c1-15-10-19-22(20(11-15)30-9-4-25)27-23(28-7-5-26-6-8-28)29(19)14-18-12-16(2)21(24)17(3)13-18/h10-13,26H,4-9,14,25H2,1-3H3
InChIKeyGVEHXFREZKPJEC-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.90
Rot. Bonds6

About 2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine

2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine (PubChem CID 150358218) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine.

Molecular Properties

Compound Name2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine
PubChem CID150358218
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine
SMILESCc1cc(OCCN)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C23H30FN5O/c1-15-10-19-22(20(11-15)30-9-4-25)27-23(28-7-5-26-6-8-28)29(19)14-18-12-16(2)21(24)17(3)13-18/h10-13,26H,4-9,14,25H2,1-3H3
InChIKeyGVEHXFREZKPJEC-UHFFFAOYSA-N
XLogP2.90
TPSA68.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,6-Difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-4-methoxy-benzimidazole
CID 492672
Branosotine
CID 146450467
[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
[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(2R)-1-morpholin-4-ylpropan-2-yl]benzimidazol-2-yl]cyanamide
CID 57748781
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
2-Phenoxymethyl-1-{3-[1-(3-phenyl-propyl)-piperidin-4-yl]-propyl}-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372691

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine?
The IUPAC name of 2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine (CID 150358218) is 2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine.
What is the SMILES notation for 2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine?
The canonical SMILES for 2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine is Cc1cc(OCCN)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.
What is the InChIKey of 2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine?
The InChIKey is GVEHXFREZKPJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-15-10-19-22(20(11-15)30-9-4-25)27-23(28-7-5-26-6-8-28)29(19)14-18-12-16(2)21(24)17(3)13-18/h10-13,26H,4-9,14,25H2,1-3H3.
What are the key properties of 2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine?
2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine has a molecular weight of 411.53 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine is sourced from PubChem (CID 150358218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).