1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride

C24H25ClN3O3- — CID 53314658

IUPAC1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride
SMILES[Cl-].[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccccc1OC
InChIInChI=1S/C24H25N3O3.ClH/c1-29-22-13-7-8-14-23(22)30-17-19(28)16-27-21-12-6-5-11-20(21)26(24(27)25)15-18-9-3-2-4-10-18;/h2-14,19,25,28H,15-17H2,1H3;1H/p-1/b25-24-;
InChIKeyNJPHIHDNVLWHKY-BJFQDICYSA-M
MW438.94 g/mol
LogP0.42
Rot. Bonds8

About 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride

1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride (PubChem CID 53314658) has the molecular formula C24H25ClN3O3- and a molecular weight of 438.94 g/mol. Its IUPAC name is 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride.

Molecular Properties

Compound Name1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride
PubChem CID53314658
Molecular FormulaC24H25ClN3O3-
Molecular Weight438.94 g/mol
Exact Mass438.16
IUPAC Name1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride
SMILES[Cl-].[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccccc1OC
InChIInChI=1S/C24H25N3O3.ClH/c1-29-22-13-7-8-14-23(22)30-17-19(28)16-27-21-12-6-5-11-20(21)26(24(27)25)15-18-9-3-2-4-10-18;/h2-14,19,25,28H,15-17H2,1H3;1H/p-1/b25-24-;
InChIKeyNJPHIHDNVLWHKY-BJFQDICYSA-M
XLogP0.42
TPSA72.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride?
The IUPAC name of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride (CID 53314658) is 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride.
What is the SMILES notation for 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride?
The canonical SMILES for 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride is [Cl-].[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccccc1OC.
What is the InChIKey of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride?
The InChIKey is NJPHIHDNVLWHKY-BJFQDICYSA-M. The full InChI is InChI=1S/C24H25N3O3.ClH/c1-29-22-13-7-8-14-23(22)30-17-19(28)16-27-21-12-6-5-11-20(21)26(24(27)25)15-18-9-3-2-4-10-18;/h2-14,19,25,28H,15-17H2,1H3;1H/p-1/b25-24-;.
What are the key properties of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride?
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride has a molecular weight of 438.94 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride is sourced from PubChem (CID 53314658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).