(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol

C23H31N3O2 — CID 28821718

IUPAC(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
SMILES[H]/N=c1\n(CCCCCC)c2ccccc2n1C[C@@H](O)COc1ccc(C)cc1
InChIInChI=1S/C23H31N3O2/c1-3-4-5-8-15-25-21-9-6-7-10-22(21)26(23(25)24)16-19(27)17-28-20-13-11-18(2)12-14-20/h6-7,9-14,19,24,27H,3-5,8,15-17H2,1-2H3/b24-23+/t19-/m1/s1
InChIKeyQBQNBRYSAGGFGD-FYTMPNSFSA-N
MW381.52 g/mol
LogP4.25
Rot. Bonds10

About (2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol

(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol (PubChem CID 28821718) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
PubChem CID28821718
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
SMILES[H]/N=c1\n(CCCCCC)c2ccccc2n1C[C@@H](O)COc1ccc(C)cc1
InChIInChI=1S/C23H31N3O2/c1-3-4-5-8-15-25-21-9-6-7-10-22(21)26(23(25)24)16-19(27)17-28-20-13-11-18(2)12-14-20/h6-7,9-14,19,24,27H,3-5,8,15-17H2,1-2H3/b24-23+/t19-/m1/s1
InChIKeyQBQNBRYSAGGFGD-FYTMPNSFSA-N
XLogP4.25
TPSA63.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 98123592
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 28593377
1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2947210
(2R)-1-(4-chlorophenoxy)-3-(2-imino-3-propylbenzimidazol-1-yl)propan-2-ol
CID 1118373
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 28875289
hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride
CID 655595
(2R)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745112
(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745110
(2R)-1-(4-chlorophenoxy)-3-(3-ethyl-2-iminobenzimidazol-1-yl)propan-2-ol
CID 828194
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanol
CID 5218920
1-(3-ethyl-2-iminobenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol chloride
CID 53314599
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 658293

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol (CID 28821718) is (2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol is [H]/N=c1\n(CCCCCC)c2ccccc2n1C[C@@H](O)COc1ccc(C)cc1.
What is the InChIKey of (2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is QBQNBRYSAGGFGD-FYTMPNSFSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-4-5-8-15-25-21-9-6-7-10-22(21)26(23(25)24)16-19(27)17-28-20-13-11-18(2)12-14-20/h6-7,9-14,19,24,27H,3-5,8,15-17H2,1-2H3/b24-23+/t19-/m1/s1.
What are the key properties of (2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol?
(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 381.52 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 28821718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).