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

C20H28ClN3O2 — CID 3069778

IUPAC1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol
SMILESC=C(c1c(C)c(C)cc(Cl)c1OCC(O)CNC(C)(C)C)n1ccnc1
InChIInChI=1S/C20H28ClN3O2/c1-13-9-17(21)19(26-11-16(25)10-23-20(4,5)6)18(14(13)2)15(3)24-8-7-22-12-24/h7-9,12,16,23,25H,3,10-11H2,1-2,4-6H3
InChIKeyJEZSFPSHLDVUFY-UHFFFAOYSA-N
MW377.92 g/mol
LogP3.80
Rot. Bonds7

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

1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol (PubChem CID 3069778) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol
PubChem CID3069778
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol
SMILESC=C(c1c(C)c(C)cc(Cl)c1OCC(O)CNC(C)(C)C)n1ccnc1
InChIInChI=1S/C20H28ClN3O2/c1-13-9-17(21)19(26-11-16(25)10-23-20(4,5)6)18(14(13)2)15(3)24-8-7-22-12-24/h7-9,12,16,23,25H,3,10-11H2,1-2,4-6H3
InChIKeyJEZSFPSHLDVUFY-UHFFFAOYSA-N
XLogP3.80
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol (CID 3069778) is 1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol is C=C(c1c(C)c(C)cc(Cl)c1OCC(O)CNC(C)(C)C)n1ccnc1.
What is the InChIKey of 1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol?
The InChIKey is JEZSFPSHLDVUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-13-9-17(21)19(26-11-16(25)10-23-20(4,5)6)18(14(13)2)15(3)24-8-7-22-12-24/h7-9,12,16,23,25H,3,10-11H2,1-2,4-6H3.
What are the key properties of 1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol?
1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol has a molecular weight of 377.92 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[6-chloro-2-(1-imidazol-1-ylethenyl)-3,4-dimethylphenoxy]propan-2-ol is sourced from PubChem (CID 3069778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).