(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol

C17H19N3O2 — CID 745110

IUPAC(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
SMILES[H]/N=c1\n(C)c2ccccc2n1C[C@H](O)COc1ccccc1
InChIInChI=1S/C17H19N3O2/c1-19-15-9-5-6-10-16(15)20(17(19)18)11-13(21)12-22-14-7-3-2-4-8-14/h2-10,13,18,21H,11-12H2,1H3/b18-17+/t13-/m0/s1
InChIKeyVEDNAASDVOTMIR-BZSIDJSBSA-N
MW297.36 g/mol
LogP1.90
Rot. Bonds5

About (2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol

(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol (PubChem CID 745110) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
PubChem CID745110
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
SMILES[H]/N=c1\n(C)c2ccccc2n1C[C@H](O)COc1ccccc1
InChIInChI=1S/C17H19N3O2/c1-19-15-9-5-6-10-16(15)20(17(19)18)11-13(21)12-22-14-7-3-2-4-8-14/h2-10,13,18,21H,11-12H2,1H3/b18-17+/t13-/m0/s1
InChIKeyVEDNAASDVOTMIR-BZSIDJSBSA-N
XLogP1.90
TPSA63.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745112
1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2947210
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 658293
(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 98123592
(2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol
CID 1118371
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 28593377
(2R)-1-(4-chlorophenoxy)-3-(2-imino-3-propylbenzimidazol-1-yl)propan-2-ol
CID 1118373
(2R)-1-(4-chlorophenoxy)-3-(3-ethyl-2-iminobenzimidazol-1-yl)propan-2-ol
CID 828194
(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 28821718
1-(3-ethyl-2-iminobenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol chloride
CID 53314599
hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride
CID 655595
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
CID 51003775

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol (CID 745110) is (2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol is [H]/N=c1\n(C)c2ccccc2n1C[C@H](O)COc1ccccc1.
What is the InChIKey of (2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol?
The InChIKey is VEDNAASDVOTMIR-BZSIDJSBSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-19-15-9-5-6-10-16(15)20(17(19)18)11-13(21)12-22-14-7-3-2-4-8-14/h2-10,13,18,21H,11-12H2,1H3/b18-17+/t13-/m0/s1.
What are the key properties of (2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol?
(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol has a molecular weight of 297.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 745110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).