1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol

C26H32N2O5 — CID 13015326

IUPAC1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CC(C)NCC(O)COc2ccccc2/C=C/c2cc(C)no2)cc1OC
InChIInChI=1S/C26H32N2O5/c1-18(13-20-9-12-25(30-3)26(15-20)31-4)27-16-22(29)17-32-24-8-6-5-7-21(24)10-11-23-14-19(2)28-33-23/h5-12,14-15,18,22,27,29H,13,16-17H2,1-4H3/b11-10+
InChIKeyAYGMDMLHZRHNBE-ZHACJKMWSA-N
MW452.55 g/mol
LogP4.13
Rot. Bonds12

About 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol

1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol (PubChem CID 13015326) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
PubChem CID13015326
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CC(C)NCC(O)COc2ccccc2/C=C/c2cc(C)no2)cc1OC
InChIInChI=1S/C26H32N2O5/c1-18(13-20-9-12-25(30-3)26(15-20)31-4)27-16-22(29)17-32-24-8-6-5-7-21(24)10-11-23-14-19(2)28-33-23/h5-12,14-15,18,22,27,29H,13,16-17H2,1-4H3/b11-10+
InChIKeyAYGMDMLHZRHNBE-ZHACJKMWSA-N
XLogP4.13
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol (CID 13015326) is 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol is COc1ccc(CC(C)NCC(O)COc2ccccc2/C=C/c2cc(C)no2)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?
The InChIKey is AYGMDMLHZRHNBE-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-18(13-20-9-12-25(30-3)26(15-20)31-4)27-16-22(29)17-32-24-8-6-5-7-21(24)10-11-23-14-19(2)28-33-23/h5-12,14-15,18,22,27,29H,13,16-17H2,1-4H3/b11-10+.
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol has a molecular weight of 452.55 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 13015326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).