1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol

C19H26ClN3O2 — CID 3069777

IUPAC1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESC=C(c1c(C)c(C)cc(Cl)c1OCC(O)CNC(C)C)n1ccnc1
InChIInChI=1S/C19H26ClN3O2/c1-12(2)22-9-16(24)10-25-19-17(20)8-13(3)14(4)18(19)15(5)23-7-6-21-11-23/h6-8,11-12,16,22,24H,5,9-10H2,1-4H3
InChIKeyUOUFRBKRLMKLHS-UHFFFAOYSA-N
MW363.89 g/mol
LogP3.41
Rot. Bonds8

About 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 3069777) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID3069777
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Name1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESC=C(c1c(C)c(C)cc(Cl)c1OCC(O)CNC(C)C)n1ccnc1
InChIInChI=1S/C19H26ClN3O2/c1-12(2)22-9-16(24)10-25-19-17(20)8-13(3)14(4)18(19)15(5)23-7-6-21-11-23/h6-8,11-12,16,22,24H,5,9-10H2,1-4H3
InChIKeyUOUFRBKRLMKLHS-UHFFFAOYSA-N
XLogP3.41
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 3069777) is 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol is C=C(c1c(C)c(C)cc(Cl)c1OCC(O)CNC(C)C)n1ccnc1.
What is the InChIKey of 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is UOUFRBKRLMKLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-12(2)22-9-16(24)10-25-19-17(20)8-13(3)14(4)18(19)15(5)23-7-6-21-11-23/h6-8,11-12,16,22,24H,5,9-10H2,1-4H3.
What are the key properties of 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 363.89 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 3069777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).