methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate

C29H39N5O2 — CID 58217272

IUPACmethyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCC)c2n1CCC(C)C
InChIInChI=1S/C29H39N5O2/c1-6-8-16-30-29-32-23-12-10-11-22(26(23)34(29)18-15-20(3)4)27-31-24-19-21(28(35)36-5)13-14-25(24)33(27)17-9-7-2/h10-14,19-20H,6-9,15-18H2,1-5H3,(H,30,32)
InChIKeyFUKRPUUCHOSABR-UHFFFAOYSA-N
MW489.66 g/mol
LogP6.90
Rot. Bonds12

About methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate

methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate (PubChem CID 58217272) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
PubChem CID58217272
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Namemethyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCC)c2n1CCC(C)C
InChIInChI=1S/C29H39N5O2/c1-6-8-16-30-29-32-23-12-10-11-22(26(23)34(29)18-15-20(3)4)27-31-24-19-21(28(35)36-5)13-14-25(24)33(27)17-9-7-2/h10-14,19-20H,6-9,15-18H2,1-5H3,(H,30,32)
InChIKeyFUKRPUUCHOSABR-UHFFFAOYSA-N
XLogP6.90
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate (CID 58217272) is methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate is CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCC)c2n1CCC(C)C.
What is the InChIKey of methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The InChIKey is FUKRPUUCHOSABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-6-8-16-30-29-32-23-12-10-11-22(26(23)34(29)18-15-20(3)4)27-31-24-19-21(28(35)36-5)13-14-25(24)33(27)17-9-7-2/h10-14,19-20H,6-9,15-18H2,1-5H3,(H,30,32).
What are the key properties of methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate has a molecular weight of 489.66 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).