5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C18H22N4O2 — CID 6200309

IUPAC5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccccc1/C=C/c1nc(C#N)c(NCCCN(C)C)o1
InChIInChI=1S/C18H22N4O2/c1-22(2)12-6-11-20-18-15(13-19)21-17(24-18)10-9-14-7-4-5-8-16(14)23-3/h4-5,7-10,20H,6,11-12H2,1-3H3/b10-9+
InChIKeyMGQLTVJYUIFKRR-MDZDMXLPSA-N
MW326.40 g/mol
LogP3.09
Rot. Bonds8

About 5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 6200309) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID6200309
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccccc1/C=C/c1nc(C#N)c(NCCCN(C)C)o1
InChIInChI=1S/C18H22N4O2/c1-22(2)12-6-11-20-18-15(13-19)21-17(24-18)10-9-14-7-4-5-8-16(14)23-3/h4-5,7-10,20H,6,11-12H2,1-3H3/b10-9+
InChIKeyMGQLTVJYUIFKRR-MDZDMXLPSA-N
XLogP3.09
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyphenyl)ethenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4750462
2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 6200318
5-(butan-2-ylamino)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200288
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile
CID 4750554
5-(2-methoxyethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750508
5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750638
5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 18880328
5-(ethylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200321
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
CID 4750529
3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium
CID 2014794
5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200328
5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4752911

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 6200309) is 5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is COc1ccccc1/C=C/c1nc(C#N)c(NCCCN(C)C)o1.
What is the InChIKey of 5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is MGQLTVJYUIFKRR-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-22(2)12-6-11-20-18-15(13-19)21-17(24-18)10-9-14-7-4-5-8-16(14)23-3/h4-5,7-10,20H,6,11-12H2,1-3H3/b10-9+.
What are the key properties of 5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 326.40 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 6200309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).