2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol

C48H52N10O — CID 91177914

IUPAC2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol
SMILESCn1c(CCN(CCc2nc3ccccc3n2C)Cc2cccc(CN(CCc3nc4ccccc4n3C)CCc3nc4ccccc4n3C)c2O)nc2ccccc21
InChIInChI=1S/C48H52N10O/c1-53-40-20-9-5-16-36(40)49-44(53)24-28-57(29-25-45-50-37-17-6-10-21-41(37)54(45)2)32-34-14-13-15-35(48(34)59)33-58(30-26-46-51-38-18-7-11-22-42(38)55(46)3)31-27-47-52-39-19-8-12-23-43(39)56(47)4/h5-23,59H,24-33H2,1-4H3
InChIKeyHXRAHVLLKMKTHU-UHFFFAOYSA-N
MW785.01 g/mol
LogP7.51
Rot. Bonds16

About 2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol

2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol (PubChem CID 91177914) has the molecular formula C48H52N10O and a molecular weight of 785.01 g/mol. Its IUPAC name is 2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol
PubChem CID91177914
Molecular FormulaC48H52N10O
Molecular Weight785.01 g/mol
Exact Mass784.43
IUPAC Name2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol
SMILESCn1c(CCN(CCc2nc3ccccc3n2C)Cc2cccc(CN(CCc3nc4ccccc4n3C)CCc3nc4ccccc4n3C)c2O)nc2ccccc21
InChIInChI=1S/C48H52N10O/c1-53-40-20-9-5-16-36(40)49-44(53)24-28-57(29-25-45-50-37-17-6-10-21-41(37)54(45)2)32-34-14-13-15-35(48(34)59)33-58(30-26-46-51-38-18-7-11-22-42(38)55(46)3)31-27-47-52-39-19-8-12-23-43(39)56(47)4/h5-23,59H,24-33H2,1-4H3
InChIKeyHXRAHVLLKMKTHU-UHFFFAOYSA-N
XLogP7.51
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.01
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-hydroxybenzyl)-1H-benzimidazol-2-yl]phenol
CID 682797
2-[[(1-Methylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 889915
2-allyl-6-(((1-propyl-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 889692
2-Allyl-6-[(1-ethyl-1H-benzoimidazol-2-ylamino)-methyl]-phenol
CID 647608
2-[[(1-Propan-2-yl-2-benzimidazolyl)amino]methyl]-6-prop-2-enylphenol
CID 661833
2-[[2-[1-[4-(2-Methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenol
CID 70681750
2-(2-Hydroxy-biphenyl-3-yl)-3-methyl-3H-benzoimidazole-5-carboxamidine
CID 135535997
1-[3-[[2-(4-Hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 155564034
Phenol, 2-(1-methyl-1H-benzimidazol-2-yl)-
CID 75202
4-(2-Butyl-benzoimidazol-1-ylmethyl)-2-iodo-6-methyl-phenol
CID 44308785
4-(2-Butyl-benzoimidazol-1-ylmethyl)-2,6-dimethyl-phenol
CID 44309268
4-[2-(9-Ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenol
CID 168296536

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol?
The IUPAC name of 2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol (CID 91177914) is 2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol.
What is the SMILES notation for 2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol?
The canonical SMILES for 2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol is Cn1c(CCN(CCc2nc3ccccc3n2C)Cc2cccc(CN(CCc3nc4ccccc4n3C)CCc3nc4ccccc4n3C)c2O)nc2ccccc21.
What is the InChIKey of 2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol?
The InChIKey is HXRAHVLLKMKTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N10O/c1-53-40-20-9-5-16-36(40)49-44(53)24-28-57(29-25-45-50-37-17-6-10-21-41(37)54(45)2)32-34-14-13-15-35(48(34)59)33-58(30-26-46-51-38-18-7-11-22-42(38)55(46)3)31-27-47-52-39-19-8-12-23-43(39)56(47)4/h5-23,59H,24-33H2,1-4H3.
What are the key properties of 2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol?
2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol has a molecular weight of 785.01 g/mol, XLogP of 7.51, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol is sourced from PubChem (CID 91177914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).