(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol

C21H27N3O2 — CID 28875289

IUPAC(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1C[C@H](O)COc1ccccc1C
InChIInChI=1S/C21H27N3O2/c1-3-4-13-23-18-10-6-7-11-19(18)24(21(23)22)14-17(25)15-26-20-12-8-5-9-16(20)2/h5-12,17,22,25H,3-4,13-15H2,1-2H3/b22-21+/t17-/m0/s1
InChIKeyWMWJWKXQCNUPLN-SIUCFOQUSA-N
MW353.47 g/mol
LogP3.47
Rot. Bonds8

About (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol

(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol (PubChem CID 28875289) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
PubChem CID28875289
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1C[C@H](O)COc1ccccc1C
InChIInChI=1S/C21H27N3O2/c1-3-4-13-23-18-10-6-7-11-19(18)24(21(23)22)14-17(25)15-26-20-12-8-5-9-16(20)2/h5-12,17,22,25H,3-4,13-15H2,1-2H3/b22-21+/t17-/m0/s1
InChIKeyWMWJWKXQCNUPLN-SIUCFOQUSA-N
XLogP3.47
TPSA63.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 28593377
1-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2952649
(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 98123592
(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 28821718
1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 4872754
(2R)-1-(4-chlorophenoxy)-3-(2-imino-3-propylbenzimidazol-1-yl)propan-2-ol
CID 1118373
1-[2-(2-methylphenoxy)ethyl]-3-propylbenzimidazol-2-imine;hydrobromide
CID 2932291
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanol
CID 5218920
1-carbazol-9-yl-3-(2-methylphenoxy)propan-2-ol
CID 2884521
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride
CID 53314658
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-imine
CID 2984680
(2R)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745112

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol (CID 28875289) is (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol is [H]/N=c1\n(CCCC)c2ccccc2n1C[C@H](O)COc1ccccc1C.
What is the InChIKey of (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is WMWJWKXQCNUPLN-SIUCFOQUSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-4-13-23-18-10-6-7-11-19(18)24(21(23)22)14-17(25)15-26-20-12-8-5-9-16(20)2/h5-12,17,22,25H,3-4,13-15H2,1-2H3/b22-21+/t17-/m0/s1.
What are the key properties of (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 353.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 28875289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).