1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol

C23H29N3O3 — CID 3069771

IUPAC1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol
SMILESC=C(c1cccc(OC)c1OCC(O)CNC(C)(C)C)n1cnc2ccccc21
InChIInChI=1S/C23H29N3O3/c1-16(26-15-24-19-10-6-7-11-20(19)26)18-9-8-12-21(28-5)22(18)29-14-17(27)13-25-23(2,3)4/h6-12,15,17,25,27H,1,13-14H2,2-5H3
InChIKeyQHRHIBUBQWZZEL-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.69
Rot. Bonds8

About 1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol

1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol (PubChem CID 3069771) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol
PubChem CID3069771
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol
SMILESC=C(c1cccc(OC)c1OCC(O)CNC(C)(C)C)n1cnc2ccccc21
InChIInChI=1S/C23H29N3O3/c1-16(26-15-24-19-10-6-7-11-20(19)26)18-9-8-12-21(28-5)22(18)29-14-17(27)13-25-23(2,3)4/h6-12,15,17,25,27H,1,13-14H2,2-5H3
InChIKeyQHRHIBUBQWZZEL-UHFFFAOYSA-N
XLogP3.69
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol?
The IUPAC name of 1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol (CID 3069771) is 1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol.
What is the SMILES notation for 1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol?
The canonical SMILES for 1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol is C=C(c1cccc(OC)c1OCC(O)CNC(C)(C)C)n1cnc2ccccc21.
What is the InChIKey of 1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol?
The InChIKey is QHRHIBUBQWZZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16(26-15-24-19-10-6-7-11-20(19)26)18-9-8-12-21(28-5)22(18)29-14-17(27)13-25-23(2,3)4/h6-12,15,17,25,27H,1,13-14H2,2-5H3.
What are the key properties of 1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol?
1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol has a molecular weight of 395.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(benzimidazol-1-yl)ethenyl]-6-methoxyphenoxy]-3-(tert-butylamino)propan-2-ol is sourced from PubChem (CID 3069771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).