(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol

C23H31N3O2 — CID 98123592

IUPAC(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
SMILES[H]/N=c1\n(CCCCCCC)c2ccccc2n1C[C@@H](O)COc1ccccc1
InChIInChI=1S/C23H31N3O2/c1-2-3-4-5-11-16-25-21-14-9-10-15-22(21)26(23(25)24)17-19(27)18-28-20-12-7-6-8-13-20/h6-10,12-15,19,24,27H,2-5,11,16-18H2,1H3/b24-23+/t19-/m1/s1
InChIKeyGKHLNXLRARFWTC-FYTMPNSFSA-N
MW381.52 g/mol
LogP4.33
Rot. Bonds11

About (2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol

(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol (PubChem CID 98123592) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
PubChem CID98123592
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
SMILES[H]/N=c1\n(CCCCCCC)c2ccccc2n1C[C@@H](O)COc1ccccc1
InChIInChI=1S/C23H31N3O2/c1-2-3-4-5-11-16-25-21-14-9-10-15-22(21)26(23(25)24)17-19(27)18-28-20-12-7-6-8-13-20/h6-10,12-15,19,24,27H,2-5,11,16-18H2,1H3/b24-23+/t19-/m1/s1
InChIKeyGKHLNXLRARFWTC-FYTMPNSFSA-N
XLogP4.33
TPSA63.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.33
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-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 28821718
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 28593377
(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-(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
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 658293
(2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol
CID 1118371
(2R)-1-(4-chlorophenoxy)-3-(3-ethyl-2-iminobenzimidazol-1-yl)propan-2-ol
CID 828194
1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2947210
1-(3-ethyl-2-iminobenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol chloride
CID 53314599
(1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol
CID 98130219

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol?
The IUPAC name of (2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol (CID 98123592) is (2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for (2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for (2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol is [H]/N=c1\n(CCCCCCC)c2ccccc2n1C[C@@H](O)COc1ccccc1.
What is the InChIKey of (2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol?
The InChIKey is GKHLNXLRARFWTC-FYTMPNSFSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-2-3-4-5-11-16-25-21-14-9-10-15-22(21)26(23(25)24)17-19(27)18-28-20-12-7-6-8-13-20/h6-10,12-15,19,24,27H,2-5,11,16-18H2,1H3/b24-23+/t19-/m1/s1.
What are the key properties of (2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol?
(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol has a molecular weight of 381.52 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 98123592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).