2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile

C21H30N4O — CID 2010643

IUPAC2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
SMILESCCN(CC)CCCNc1oc(-c2ccc(C(C)(C)C)cc2)nc1C#N
InChIInChI=1S/C21H30N4O/c1-6-25(7-2)14-8-13-23-20-18(15-22)24-19(26-20)16-9-11-17(12-10-16)21(3,4)5/h9-12,23H,6-8,13-14H2,1-5H3
InChIKeyJPCPKUQHWOPWHV-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.65
Rot. Bonds8

About 2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile

2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 2010643) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
PubChem CID2010643
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
SMILESCCN(CC)CCCNc1oc(-c2ccc(C(C)(C)C)cc2)nc1C#N
InChIInChI=1S/C21H30N4O/c1-6-25(7-2)14-8-13-23-20-18(15-22)24-19(26-20)16-9-11-17(12-10-16)21(3,4)5/h9-12,23H,6-8,13-14H2,1-5H3
InChIKeyJPCPKUQHWOPWHV-UHFFFAOYSA-N
XLogP4.65
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile (CID 2010643) is 2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile is CCN(CC)CCCNc1oc(-c2ccc(C(C)(C)C)cc2)nc1C#N.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is JPCPKUQHWOPWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-6-25(7-2)14-8-13-23-20-18(15-22)24-19(26-20)16-9-11-17(12-10-16)21(3,4)5/h9-12,23H,6-8,13-14H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile?
2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 354.50 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 2010643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).