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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Related Compounds

methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 58217422
methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217254
methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 58217200
methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 159302542
methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348342
methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
CID 102441051
methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
CID 51348928
methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217289
methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
CID 102293330
methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 71601280
methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
CID 71600787
methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348494

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).