(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol

C21H27N3O3 — CID 28593377

IUPAC(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1C[C@H](O)COc1ccc(OC)cc1
InChIInChI=1S/C21H27N3O3/c1-3-4-13-23-19-7-5-6-8-20(19)24(21(23)22)14-16(25)15-27-18-11-9-17(26-2)10-12-18/h5-12,16,22,25H,3-4,13-15H2,1-2H3/b22-21+/t16-/m0/s1
InChIKeyKBEDJXGGVPJQKN-YWBAYFEHSA-N
MW369.47 g/mol
LogP3.17
Rot. Bonds9

About (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol

(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 28593377) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID28593377
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1C[C@H](O)COc1ccc(OC)cc1
InChIInChI=1S/C21H27N3O3/c1-3-4-13-23-19-7-5-6-8-20(19)24(21(23)22)14-16(25)15-27-18-11-9-17(26-2)10-12-18/h5-12,16,22,25H,3-4,13-15H2,1-2H3/b22-21+/t16-/m0/s1
InChIKeyKBEDJXGGVPJQKN-YWBAYFEHSA-N
XLogP3.17
TPSA72.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(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
1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2947210
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
CID 51003775
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
hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride
CID 655595

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol (CID 28593377) is (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol is [H]/N=c1\n(CCCC)c2ccccc2n1C[C@H](O)COc1ccc(OC)cc1.
What is the InChIKey of (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is KBEDJXGGVPJQKN-YWBAYFEHSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-4-13-23-19-7-5-6-8-20(19)24(21(23)22)14-16(25)15-27-18-11-9-17(26-2)10-12-18/h5-12,16,22,25H,3-4,13-15H2,1-2H3/b22-21+/t16-/m0/s1.
What are the key properties of (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol?
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 369.47 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 28593377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).