1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride

C22H28BrClN4O — CID 2921451

IUPAC1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride
SMILESCl.[H]/N=c1\n(CCN2CCCCC2)c2ccccc2n1CC(O)c1cccc(Br)c1
InChIInChI=1S/C22H27BrN4O.ClH/c23-18-8-6-7-17(15-18)21(28)16-27-20-10-3-2-9-19(20)26(22(27)24)14-13-25-11-4-1-5-12-25;/h2-3,6-10,15,21,24,28H,1,4-5,11-14,16H2;1H/b24-22+;
InChIKeyILLOLNMUIJJFKF-HDPAMLMOSA-N
MW479.85 g/mol
LogP4.33
Rot. Bonds6

About 1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride

1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride (PubChem CID 2921451) has the molecular formula C22H28BrClN4O and a molecular weight of 479.85 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride
PubChem CID2921451
Molecular FormulaC22H28BrClN4O
Molecular Weight479.85 g/mol
Exact Mass478.11
IUPAC Name1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride
SMILESCl.[H]/N=c1\n(CCN2CCCCC2)c2ccccc2n1CC(O)c1cccc(Br)c1
InChIInChI=1S/C22H27BrN4O.ClH/c23-18-8-6-7-17(15-18)21(28)16-27-20-10-3-2-9-19(20)26(22(27)24)14-13-25-11-4-1-5-12-25;/h2-3,6-10,15,21,24,28H,1,4-5,11-14,16H2;1H/b24-22+;
InChIKeyILLOLNMUIJJFKF-HDPAMLMOSA-N
XLogP4.33
TPSA57.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.85
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride?
The IUPAC name of 1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride (CID 2921451) is 1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride?
The canonical SMILES for 1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride is Cl.[H]/N=c1\n(CCN2CCCCC2)c2ccccc2n1CC(O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride?
The InChIKey is ILLOLNMUIJJFKF-HDPAMLMOSA-N. The full InChI is InChI=1S/C22H27BrN4O.ClH/c23-18-8-6-7-17(15-18)21(28)16-27-20-10-3-2-9-19(20)26(22(27)24)14-13-25-11-4-1-5-12-25;/h2-3,6-10,15,21,24,28H,1,4-5,11-14,16H2;1H/b24-22+;.
What are the key properties of 1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride?
1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride has a molecular weight of 479.85 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 2921451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).