2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol

C24H32N4O2 — CID 10549441

IUPAC2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol
SMILESCc1cc(OCCn2c(N3CCCN(C)CC3)nc3ccccc32)c(C)c(C)c1O
InChIInChI=1S/C24H32N4O2/c1-17-16-22(18(2)19(3)23(17)29)30-15-14-28-21-9-6-5-8-20(21)25-24(28)27-11-7-10-26(4)12-13-27/h5-6,8-9,16,29H,7,10-15H2,1-4H3
InChIKeyBACSXMQQYGGZNR-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.89
Rot. Bonds5

About 2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol

2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol (PubChem CID 10549441) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol.

Molecular Properties

Compound Name2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol
PubChem CID10549441
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol
SMILESCc1cc(OCCn2c(N3CCCN(C)CC3)nc3ccccc32)c(C)c(C)c1O
InChIInChI=1S/C24H32N4O2/c1-17-16-22(18(2)19(3)23(17)29)30-15-14-28-21-9-6-5-8-20(21)25-24(28)27-11-7-10-26(4)12-13-27/h5-6,8-9,16,29H,7,10-15H2,1-4H3
InChIKeyBACSXMQQYGGZNR-UHFFFAOYSA-N
XLogP3.89
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
CID 3219
bis((Z)-but-2-enedioic acid);1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
CID 46878555
bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole
CID 6448431
(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole
CID 163321870
1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole
CID 10476696
8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane
CID 10812202
2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole
CID 18885294
(1S)-1-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]ethanol
CID 962325
1-(3-methylbutyl)-2-[4-(2-methylphenyl)piperazin-1-yl]benzimidazole
CID 90350029
1-[2-(2,4-dimethylphenoxy)ethyl]-2-propan-2-ylbenzimidazole
CID 16996509
bis(4-fluorophenyl)-(1-methylpiperidin-4-yl)methanol;1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole;1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-2-(5-methyl-1,5-diazocan-1-yl)benzimidazole;1-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)benzimidazol-2-amine;(1-methylpiperidin-4-yl)-diphenylmethanol
CID 158137190
2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
CID 96571436

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol?
The IUPAC name of 2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol (CID 10549441) is 2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol.
What is the SMILES notation for 2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol?
The canonical SMILES for 2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol is Cc1cc(OCCn2c(N3CCCN(C)CC3)nc3ccccc32)c(C)c(C)c1O.
What is the InChIKey of 2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol?
The InChIKey is BACSXMQQYGGZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-17-16-22(18(2)19(3)23(17)29)30-15-14-28-21-9-6-5-8-20(21)25-24(28)27-11-7-10-26(4)12-13-27/h5-6,8-9,16,29H,7,10-15H2,1-4H3.
What are the key properties of 2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol?
2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol has a molecular weight of 408.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol is sourced from PubChem (CID 10549441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).