1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride

C21H25Cl3N4O2 — CID 44657471

IUPAC1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride
SMILES[Cl-].[H]/N=c1\n(CC[NH+]2CCOCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N4O2.ClH/c22-16-6-5-15(13-17(16)23)20(28)14-27-19-4-2-1-3-18(19)26(21(27)24)8-7-25-9-11-29-12-10-25;/h1-6,13,20,24,28H,7-12,14H2;1H/b24-21+;
InChIKeyNAQQWIGGGVQRHN-BBCFSJFZSA-N
MW471.82 g/mol
LogP-1.12
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride

1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride (PubChem CID 44657471) has the molecular formula C21H25Cl3N4O2 and a molecular weight of 471.82 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride
PubChem CID44657471
Molecular FormulaC21H25Cl3N4O2
Molecular Weight471.82 g/mol
Exact Mass470.10
IUPAC Name1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride
SMILES[Cl-].[H]/N=c1\n(CC[NH+]2CCOCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N4O2.ClH/c22-16-6-5-15(13-17(16)23)20(28)14-27-19-4-2-1-3-18(19)26(21(27)24)8-7-25-9-11-29-12-10-25;/h1-6,13,20,24,28H,7-12,14H2;1H/b24-21+;
InChIKeyNAQQWIGGGVQRHN-BBCFSJFZSA-N
XLogP-1.12
TPSA67.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.82
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol chloride
CID 53346962
(1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol
CID 1121192
(1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol
CID 1121224
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 52997623
1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 4872754
1-(4-chlorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanol;hydrochloride
CID 2868453
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenylethanol chloride
CID 53314647
(1R)-1-(4-chlorophenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanol
CID 791772
[(Z)-1-(benzylamino)-3-[6-chloro-3-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]prop-1-en-2-yl]azanium
CID 156713306
(1R)-1-(furan-2-yl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanol
CID 1111790
1-(3,4-dichlorophenyl)-2-[3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol
CID 167558916
2-[3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]ethyl-diethylazanium chloride
CID 44658914

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride (CID 44657471) is 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride is [Cl-].[H]/N=c1\n(CC[NH+]2CCOCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride?
The InChIKey is NAQQWIGGGVQRHN-BBCFSJFZSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2.ClH/c22-16-6-5-15(13-17(16)23)20(28)14-27-19-4-2-1-3-18(19)26(21(27)24)8-7-25-9-11-29-12-10-25;/h1-6,13,20,24,28H,7-12,14H2;1H/b24-21+;.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride?
1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride has a molecular weight of 471.82 g/mol, XLogP of -1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride is sourced from PubChem (CID 44657471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).