1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol

C18H21N3O2 — CID 2947210

IUPAC1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
SMILES[H]/N=c1\n(C)c2ccccc2n1CC(O)COc1ccc(C)cc1
InChIInChI=1S/C18H21N3O2/c1-13-7-9-15(10-8-13)23-12-14(22)11-21-17-6-4-3-5-16(17)20(2)18(21)19/h3-10,14,19,22H,11-12H2,1-2H3/b19-18+
InChIKeyKHMZSSBPDQTQBW-VHEBQXMUSA-N
MW311.39 g/mol
LogP2.21
Rot. Bonds5

About 1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol

1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol (PubChem CID 2947210) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
PubChem CID2947210
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
SMILES[H]/N=c1\n(C)c2ccccc2n1CC(O)COc1ccc(C)cc1
InChIInChI=1S/C18H21N3O2/c1-13-7-9-15(10-8-13)23-12-14(22)11-21-17-6-4-3-5-16(17)20(2)18(21)19/h3-10,14,19,22H,11-12H2,1-2H3/b19-18+
InChIKeyKHMZSSBPDQTQBW-VHEBQXMUSA-N
XLogP2.21
TPSA63.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.21
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
(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745110
(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 28821718
hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride
CID 655595
(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-(4-methoxyphenoxy)propan-2-ol
CID 28593377
(2R)-1-(4-chlorophenoxy)-3-(3-ethyl-2-iminobenzimidazol-1-yl)propan-2-ol
CID 828194
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
1-(3-ethyl-2-iminobenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol chloride
CID 53314599
(2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol
CID 1118371
1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol
CID 2858826

Frequently Asked Questions

What is the IUPAC name of 1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol (CID 2947210) is 1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol is [H]/N=c1\n(C)c2ccccc2n1CC(O)COc1ccc(C)cc1.
What is the InChIKey of 1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is KHMZSSBPDQTQBW-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-7-9-15(10-8-13)23-12-14(22)11-21-17-6-4-3-5-16(17)20(2)18(21)19/h3-10,14,19,22H,11-12H2,1-2H3/b19-18+.
What are the key properties of 1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol?
1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 311.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 2947210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).