(1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol

C33H51N3O3 — CID 98130219

IUPAC(1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol
SMILES[H]/N=c1\n(CCCCCCCCCCCCCCCC)c2ccccc2n1C[C@H](O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H51N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-35-28-20-17-18-21-29(28)36(33(35)34)26-30(37)27-22-23-31(38-2)32(25-27)39-3/h17-18,20-23,25,30,34,37H,4-16,19,24,26H2,1-3H3/b34-33+/t30-/m0/s1
InChIKeyZNUJGYAWVAHUHN-OLAFDJPDSA-N
MW537.79 g/mol
LogP8.15
Rot. Bonds20

About (1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol

(1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol (PubChem CID 98130219) has the molecular formula C33H51N3O3 and a molecular weight of 537.79 g/mol. Its IUPAC name is (1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol.

Molecular Properties

Compound Name(1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol
PubChem CID98130219
Molecular FormulaC33H51N3O3
Molecular Weight537.79 g/mol
Exact Mass537.39
IUPAC Name(1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol
SMILES[H]/N=c1\n(CCCCCCCCCCCCCCCC)c2ccccc2n1C[C@H](O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H51N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-35-28-20-17-18-21-29(28)36(33(35)34)26-30(37)27-22-23-31(38-2)32(25-27)39-3/h17-18,20-23,25,30,34,37H,4-16,19,24,26H2,1-3H3/b34-33+/t30-/m0/s1
InChIKeyZNUJGYAWVAHUHN-OLAFDJPDSA-N
XLogP8.15
TPSA72.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dimethoxyphenyl)ethanol
CID 1002768
2-[3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]ethyl-diethylazanium chloride
CID 44658914
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanol
CID 5218920
(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 98123592
1-(4-chlorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanol;hydrochloride
CID 2868453
2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride
CID 44656921
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-imine
CID 2984680
(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 28821718
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-phenylethanol
CID 3123763
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 28593377
(1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol
CID 1121224
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 28875289

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol?
The IUPAC name of (1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol (CID 98130219) is (1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol.
What is the SMILES notation for (1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol?
The canonical SMILES for (1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol is [H]/N=c1\n(CCCCCCCCCCCCCCCC)c2ccccc2n1C[C@H](O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol?
The InChIKey is ZNUJGYAWVAHUHN-OLAFDJPDSA-N. The full InChI is InChI=1S/C33H51N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-35-28-20-17-18-21-29(28)36(33(35)34)26-30(37)27-22-23-31(38-2)32(25-27)39-3/h17-18,20-23,25,30,34,37H,4-16,19,24,26H2,1-3H3/b34-33+/t30-/m0/s1.
What are the key properties of (1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol?
(1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol has a molecular weight of 537.79 g/mol, XLogP of 8.15, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol is sourced from PubChem (CID 98130219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).