1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol

C18H23Cl2N3O2 — CID 3069763

IUPAC1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol
SMILESC=C(c1c(Cl)ccc(Cl)c1OCC(O)CNCC(C)C)n1ccnc1
InChIInChI=1S/C18H23Cl2N3O2/c1-12(2)8-22-9-14(24)10-25-18-16(20)5-4-15(19)17(18)13(3)23-7-6-21-11-23/h4-7,11-12,14,22,24H,3,8-10H2,1-2H3
InChIKeyKTXUUEKZSODRCW-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.69
Rot. Bonds9

About 1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol

1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol (PubChem CID 3069763) has the molecular formula C18H23Cl2N3O2 and a molecular weight of 384.31 g/mol. Its IUPAC name is 1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol
PubChem CID3069763
Molecular FormulaC18H23Cl2N3O2
Molecular Weight384.31 g/mol
Exact Mass383.12
IUPAC Name1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol
SMILESC=C(c1c(Cl)ccc(Cl)c1OCC(O)CNCC(C)C)n1ccnc1
InChIInChI=1S/C18H23Cl2N3O2/c1-12(2)8-22-9-14(24)10-25-18-16(20)5-4-15(19)17(18)13(3)23-7-6-21-11-23/h4-7,11-12,14,22,24H,3,8-10H2,1-2H3
InChIKeyKTXUUEKZSODRCW-UHFFFAOYSA-N
XLogP3.69
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol?
The IUPAC name of 1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol (CID 3069763) is 1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol.
What is the SMILES notation for 1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol?
The canonical SMILES for 1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol is C=C(c1c(Cl)ccc(Cl)c1OCC(O)CNCC(C)C)n1ccnc1.
What is the InChIKey of 1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol?
The InChIKey is KTXUUEKZSODRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O2/c1-12(2)8-22-9-14(24)10-25-18-16(20)5-4-15(19)17(18)13(3)23-7-6-21-11-23/h4-7,11-12,14,22,24H,3,8-10H2,1-2H3.
What are the key properties of 1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol?
1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol has a molecular weight of 384.31 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-dichloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(2-methylpropylamino)propan-2-ol is sourced from PubChem (CID 3069763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).