2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile

C18H17N3O — CID 70682610

IUPAC2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile
SMILESCC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3o2)cc1
InChIInChI=1S/C18H17N3O/c1-18(2,3)13-5-7-14(8-6-13)20-17-21-15-9-4-12(11-19)10-16(15)22-17/h4-10H,1-3H3,(H,20,21)
InChIKeyRNEAYAHGULAXBV-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.74
Rot. Bonds2

About 2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile

2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile (PubChem CID 70682610) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile
PubChem CID70682610
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile
SMILESCC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3o2)cc1
InChIInChI=1S/C18H17N3O/c1-18(2,3)13-5-7-14(8-6-13)20-17-21-15-9-4-12(11-19)10-16(15)22-17/h4-10H,1-3H3,(H,20,21)
InChIKeyRNEAYAHGULAXBV-UHFFFAOYSA-N
XLogP4.74
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile?
The IUPAC name of 2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile (CID 70682610) is 2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile?
The canonical SMILES for 2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile is CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3o2)cc1.
What is the InChIKey of 2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile?
The InChIKey is RNEAYAHGULAXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-18(2,3)13-5-7-14(8-6-13)20-17-21-15-9-4-12(11-19)10-16(15)22-17/h4-10H,1-3H3,(H,20,21).
What are the key properties of 2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile?
2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile has a molecular weight of 291.35 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylanilino)-1,3-benzoxazole-6-carbonitrile is sourced from PubChem (CID 70682610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).