2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile

C18H18N4 — CID 70686838

IUPAC2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile
SMILESCC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIInChI=1S/C18H18N4/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,(H2,20,21,22)
InChIKeyBQPYYTDDPDJCGA-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.48
Rot. Bonds2

About 2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile

2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile (PubChem CID 70686838) has the molecular formula C18H18N4 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile
PubChem CID70686838
Molecular FormulaC18H18N4
Molecular Weight290.37 g/mol
Exact Mass290.15
IUPAC Name2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile
SMILESCC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIInChI=1S/C18H18N4/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,(H2,20,21,22)
InChIKeyBQPYYTDDPDJCGA-UHFFFAOYSA-N
XLogP4.48
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile (CID 70686838) is 2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile is CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile?
The InChIKey is BQPYYTDDPDJCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4/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,(H2,20,21,22).
What are the key properties of 2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile?
2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile has a molecular weight of 290.37 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 70686838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).