1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol

C18H24ClN3O2 — CID 11980071

IUPAC1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESC=C(c1c(C)ccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1
InChIInChI=1S/C18H24ClN3O2/c1-12(2)21-9-15(23)10-24-18-16(19)6-5-13(3)17(18)14(4)22-8-7-20-11-22/h5-8,11-12,15,21,23H,4,9-10H2,1-3H3
InChIKeyZYGGYFVFHITDCU-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.10
Rot. Bonds8

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

1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 11980071) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID11980071
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESC=C(c1c(C)ccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1
InChIInChI=1S/C18H24ClN3O2/c1-12(2)21-9-15(23)10-24-18-16(19)6-5-13(3)17(18)14(4)22-8-7-20-11-22/h5-8,11-12,15,21,23H,4,9-10H2,1-3H3
InChIKeyZYGGYFVFHITDCU-UHFFFAOYSA-N
XLogP3.10
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.10
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-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 11980071) is 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol is C=C(c1c(C)ccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1.
What is the InChIKey of 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is ZYGGYFVFHITDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-12(2)21-9-15(23)10-24-18-16(19)6-5-13(3)17(18)14(4)22-8-7-20-11-22/h5-8,11-12,15,21,23H,4,9-10H2,1-3H3.
What are the key properties of 1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[6-chloro-2-(1-imidazol-1-ylethenyl)-3-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 349.86 g/mol, XLogP of 3.10, 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-methylphenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 11980071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).