2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile

C22H21N3O3 — CID 4750534

IUPAC2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(C=Cc2nc(C#N)c(NCc3ccc(C)cc3)o2)cc1OC
InChIInChI=1S/C22H21N3O3/c1-15-4-6-17(7-5-15)14-24-22-18(13-23)25-21(28-22)11-9-16-8-10-19(26-2)20(12-16)27-3/h4-12,24H,14H2,1-3H3
InChIKeyMHCJYEWBDPDPOF-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.65
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile

2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 4750534) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
PubChem CID4750534
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(C=Cc2nc(C#N)c(NCc3ccc(C)cc3)o2)cc1OC
InChIInChI=1S/C22H21N3O3/c1-15-4-6-17(7-5-15)14-24-22-18(13-23)25-21(28-22)11-9-16-8-10-19(26-2)20(12-16)27-3/h4-12,24H,14H2,1-3H3
InChIKeyMHCJYEWBDPDPOF-UHFFFAOYSA-N
XLogP4.65
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
CID 4750529
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile
CID 4750554
5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200328
2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 664710
5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 18880328
5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750525
5-(1,3-benzodioxol-5-ylmethylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200360
5-[(4-chlorophenyl)methylamino]-2-[(Z)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 98385823
5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4752911
5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750638
5-(ethylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200321
2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile
CID 155943099

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile (CID 4750534) is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile is COc1ccc(C=Cc2nc(C#N)c(NCc3ccc(C)cc3)o2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is MHCJYEWBDPDPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15-4-6-17(7-5-15)14-24-22-18(13-23)25-21(28-22)11-9-16-8-10-19(26-2)20(12-16)27-3/h4-12,24H,14H2,1-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile?
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 375.43 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4750534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).