4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole

C18H26N4 — CID 66965428

IUPAC4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole
SMILESC=CCc1nc2c(N3CCN(C(C)(C)C)CC3)cccc2[nH]1
InChIInChI=1S/C18H26N4/c1-5-7-16-19-14-8-6-9-15(17(14)20-16)21-10-12-22(13-11-21)18(2,3)4/h5-6,8-9H,1,7,10-13H2,2-4H3,(H,19,20)
InChIKeyBHHAQPNLMCKPMO-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.21
Rot. Bonds3

About 4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole

4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole (PubChem CID 66965428) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole.

Molecular Properties

Compound Name4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole
PubChem CID66965428
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole
SMILESC=CCc1nc2c(N3CCN(C(C)(C)C)CC3)cccc2[nH]1
InChIInChI=1S/C18H26N4/c1-5-7-16-19-14-8-6-9-15(17(14)20-16)21-10-12-22(13-11-21)18(2,3)4/h5-6,8-9H,1,7,10-13H2,2-4H3,(H,19,20)
InChIKeyBHHAQPNLMCKPMO-UHFFFAOYSA-N
XLogP3.21
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole?
The IUPAC name of 4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole (CID 66965428) is 4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole.
What is the SMILES notation for 4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole?
The canonical SMILES for 4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole is C=CCc1nc2c(N3CCN(C(C)(C)C)CC3)cccc2[nH]1.
What is the InChIKey of 4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole?
The InChIKey is BHHAQPNLMCKPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c1-5-7-16-19-14-8-6-9-15(17(14)20-16)21-10-12-22(13-11-21)18(2,3)4/h5-6,8-9H,1,7,10-13H2,2-4H3,(H,19,20).
What are the key properties of 4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole?
4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole has a molecular weight of 298.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole is sourced from PubChem (CID 66965428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).