1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol

C25H30N2O4 — CID 13015324

IUPAC1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
SMILESCOc1cc(CCNCC(O)COc2ccccc2/C=C/c2cc(C)no2)ccc1C
InChIInChI=1S/C25H30N2O4/c1-18-8-9-20(15-25(18)29-3)12-13-26-16-22(28)17-30-24-7-5-4-6-21(24)10-11-23-14-19(2)27-31-23/h4-11,14-15,22,26,28H,12-13,16-17H2,1-3H3/b11-10+
InChIKeyUXVLOXWTLVNZSJ-ZHACJKMWSA-N
MW422.53 g/mol
LogP4.04
Rot. Bonds11

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

1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol (PubChem CID 13015324) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
PubChem CID13015324
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
SMILESCOc1cc(CCNCC(O)COc2ccccc2/C=C/c2cc(C)no2)ccc1C
InChIInChI=1S/C25H30N2O4/c1-18-8-9-20(15-25(18)29-3)12-13-26-16-22(28)17-30-24-7-5-4-6-21(24)10-11-23-14-19(2)27-31-23/h4-11,14-15,22,26,28H,12-13,16-17H2,1-3H3/b11-10+
InChIKeyUXVLOXWTLVNZSJ-ZHACJKMWSA-N
XLogP4.04
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol (CID 13015324) is 1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol is COc1cc(CCNCC(O)COc2ccccc2/C=C/c2cc(C)no2)ccc1C.
What is the InChIKey of 1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?
The InChIKey is UXVLOXWTLVNZSJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18-8-9-20(15-25(18)29-3)12-13-26-16-22(28)17-30-24-7-5-4-6-21(24)10-11-23-14-19(2)27-31-23/h4-11,14-15,22,26,28H,12-13,16-17H2,1-3H3/b11-10+.
What are the key properties of 1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?
1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol has a molecular weight of 422.53 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 13015324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).