3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol

C48H52N10O — CID 91553450

IUPAC3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol
SMILESCn1c(CCN(CCc2nc3ccccc3n2C)Cc2cc(O)cc(CN(CCc3nc4ccccc4n3C)CCc3nc4ccccc4n3C)c2)nc2ccccc21
InChIInChI=1S/C48H52N10O/c1-53-41-17-9-5-13-37(41)49-45(53)21-25-57(26-22-46-50-38-14-6-10-18-42(38)54(46)2)32-34-29-35(31-36(59)30-34)33-58(27-23-47-51-39-15-7-11-19-43(39)55(47)3)28-24-48-52-40-16-8-12-20-44(40)56(48)4/h5-20,29-31,59H,21-28,32-33H2,1-4H3
InChIKeySQQQEDRAWKBXMD-UHFFFAOYSA-N
MW785.01 g/mol
LogP7.51
Rot. Bonds16

About 3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol

3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol (PubChem CID 91553450) has the molecular formula C48H52N10O and a molecular weight of 785.01 g/mol. Its IUPAC name is 3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol
PubChem CID91553450
Molecular FormulaC48H52N10O
Molecular Weight785.01 g/mol
Exact Mass784.43
IUPAC Name3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol
SMILESCn1c(CCN(CCc2nc3ccccc3n2C)Cc2cc(O)cc(CN(CCc3nc4ccccc4n3C)CCc3nc4ccccc4n3C)c2)nc2ccccc21
InChIInChI=1S/C48H52N10O/c1-53-41-17-9-5-13-37(41)49-45(53)21-25-57(26-22-46-50-38-14-6-10-18-42(38)54(46)2)32-34-29-35(31-36(59)30-34)33-58(27-23-47-51-39-15-7-11-19-43(39)55(47)3)28-24-48-52-40-16-8-12-20-44(40)56(48)4/h5-20,29-31,59H,21-28,32-33H2,1-4H3
InChIKeySQQQEDRAWKBXMD-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

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Related Compounds

3-[1-(3-hydroxybenzyl)-1H-benzimidazol-2-yl]phenol
CID 888730
3-[[2-(2-Methylbenzimidazol-1-yl)ethylamino]methyl]phenol
CID 28713052
3-[2-(3-Hydroxyphenyl)-1,7-dipropylimidazo[4,5-f]benzimidazol-6-yl]phenol
CID 168273163
4-[2-(9-Ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenol
CID 168296536
2-[[1H-benzimidazol-2-ylmethyl(benzyl)amino]methyl]-6-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol;hydrochloride
CID 386989
2,6-Bis[bis(2-benzimidazolyl-methyl)aminomethyl]-4-methylphenol
CID 15794189
2-(((1H-Benzimidazol-2-ylmethyl)(benzyl)amino)methyl)-6-((bis(1H-benzimidazol-2-ylmethyl)amino)methyl)-4-methylphenol hydrochloride
CID 386990
3-(2-Butyl-benzoimidazol-1-ylmethyl)-2,6-diiodo-phenol
CID 44308795
3-[1-[(1-Ethyl-5-fluorobenzimidazol-2-yl)methyl]imidazol-2-yl]phenol
CID 22380020
4-[1-[(1-Ethyl-5-fluorobenzimidazol-2-yl)methyl]benzimidazol-2-yl]-2-fluorophenol
CID 142663275
N-[[3-[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenyl]methyl]-2-(1-methylbenzimidazol-2-yl)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]ethanamine
CID 14980112
2,6-Bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol
CID 91177914

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol?
The IUPAC name of 3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol (CID 91553450) is 3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol.
What is the SMILES notation for 3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol?
The canonical SMILES for 3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol is Cn1c(CCN(CCc2nc3ccccc3n2C)Cc2cc(O)cc(CN(CCc3nc4ccccc4n3C)CCc3nc4ccccc4n3C)c2)nc2ccccc21.
What is the InChIKey of 3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol?
The InChIKey is SQQQEDRAWKBXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N10O/c1-53-41-17-9-5-13-37(41)49-45(53)21-25-57(26-22-46-50-38-14-6-10-18-42(38)54(46)2)32-34-29-35(31-36(59)30-34)33-58(27-23-47-51-39-15-7-11-19-43(39)55(47)3)28-24-48-52-40-16-8-12-20-44(40)56(48)4/h5-20,29-31,59H,21-28,32-33H2,1-4H3.
What are the key properties of 3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol?
3,5-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 3,5-bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol is sourced from PubChem (CID 91553450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).