tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate

C22H29N3O4 — CID 122396181

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate
SMILESC#CCCCN(C(=O)OC(C)(C)C)c1nc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N3O4/c1-8-9-12-15-24(19(26)28-21(2,3)4)18-23-16-13-10-11-14-17(16)25(18)20(27)29-22(5,6)7/h1,10-11,13-14H,9,12,15H2,2-7H3
InChIKeyDVVXUIACRYCYIS-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate (PubChem CID 122396181) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate
PubChem CID122396181
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate
SMILESC#CCCCN(C(=O)OC(C)(C)C)c1nc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N3O4/c1-8-9-12-15-24(19(26)28-21(2,3)4)18-23-16-13-10-11-14-17(16)25(18)20(27)29-22(5,6)7/h1,10-11,13-14H,9,12,15H2,2-7H3
InChIKeyDVVXUIACRYCYIS-UHFFFAOYSA-N
XLogP4.97
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate (CID 122396181) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate is C#CCCCN(C(=O)OC(C)(C)C)c1nc2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate?
The InChIKey is DVVXUIACRYCYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-8-9-12-15-24(19(26)28-21(2,3)4)18-23-16-13-10-11-14-17(16)25(18)20(27)29-22(5,6)7/h1,10-11,13-14H,9,12,15H2,2-7H3.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate is sourced from PubChem (CID 122396181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).