(1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol

C21H26Cl2N4O — CID 1121224

IUPAC(1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol
SMILES[H]/N=c1\n(CCN(CC)CC)c2ccccc2n1C[C@@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H26Cl2N4O/c1-3-25(4-2)11-12-26-18-7-5-6-8-19(18)27(21(26)24)14-20(28)15-9-10-16(22)17(23)13-15/h5-10,13,20,24,28H,3-4,11-12,14H2,1-2H3/b24-21+/t20-/m1/s1
InChIKeyYTILIDHNOSRDBJ-LWGCSBEDSA-N
MW421.37 g/mol
LogP4.30
Rot. Bonds8

About (1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol

(1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol (PubChem CID 1121224) has the molecular formula C21H26Cl2N4O and a molecular weight of 421.37 g/mol. Its IUPAC name is (1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol
PubChem CID1121224
Molecular FormulaC21H26Cl2N4O
Molecular Weight421.37 g/mol
Exact Mass420.15
IUPAC Name(1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol
SMILES[H]/N=c1\n(CCN(CC)CC)c2ccccc2n1C[C@@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H26Cl2N4O/c1-3-25(4-2)11-12-26-18-7-5-6-8-19(18)27(21(26)24)14-20(28)15-9-10-16(22)17(23)13-15/h5-10,13,20,24,28H,3-4,11-12,14H2,1-2H3/b24-21+/t20-/m1/s1
InChIKeyYTILIDHNOSRDBJ-LWGCSBEDSA-N
XLogP4.30
TPSA57.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dimethoxyphenyl)ethanol
CID 1002768
(1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol
CID 1121192
1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol chloride
CID 53346962
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 52997623
1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]ethanol chloride
CID 44657471
1-(4-chlorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanol;hydrochloride
CID 2868453
3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one
CID 23791451
(1R)-1-(4-chlorophenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanol
CID 791772
N,N-diethyl-2-[2-imino-3-(2-methoxyethyl)benzimidazol-1-yl]ethanamine
CID 3708981
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanol
CID 5218920
(1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol
CID 98130219
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-phenylethanol
CID 3123763

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol?
The IUPAC name of (1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol (CID 1121224) is (1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol?
The canonical SMILES for (1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol is [H]/N=c1\n(CCN(CC)CC)c2ccccc2n1C[C@@H](O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol?
The InChIKey is YTILIDHNOSRDBJ-LWGCSBEDSA-N. The full InChI is InChI=1S/C21H26Cl2N4O/c1-3-25(4-2)11-12-26-18-7-5-6-8-19(18)27(21(26)24)14-20(28)15-9-10-16(22)17(23)13-15/h5-10,13,20,24,28H,3-4,11-12,14H2,1-2H3/b24-21+/t20-/m1/s1.
What are the key properties of (1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol?
(1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol has a molecular weight of 421.37 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol is sourced from PubChem (CID 1121224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).