tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate

C34H41N3O3 — CID 67572249

IUPACtert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(N(C)C(=O)CCC)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H41N3O3/c1-7-9-15-31-35-29-21-20-26(36(6)32(38)12-8-2)22-30(29)37(31)23-24-16-18-25(19-17-24)27-13-10-11-14-28(27)33(39)40-34(3,4)5/h10-11,13-14,16-22H,7-9,12,15,23H2,1-6H3
InChIKeyKOGRHUXYUHHSER-UHFFFAOYSA-N
MW539.72 g/mol
LogP7.81
Rot. Bonds10

About tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67572249) has the molecular formula C34H41N3O3 and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID67572249
Molecular FormulaC34H41N3O3
Molecular Weight539.72 g/mol
Exact Mass539.31
IUPAC Nametert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(N(C)C(=O)CCC)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H41N3O3/c1-7-9-15-31-35-29-21-20-26(36(6)32(38)12-8-2)22-30(29)37(31)23-24-16-18-25(19-17-24)27-13-10-11-14-28(27)33(39)40-34(3,4)5/h10-11,13-14,16-22H,7-9,12,15,23H2,1-6H3
InChIKeyKOGRHUXYUHHSER-UHFFFAOYSA-N
XLogP7.81
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

tert-butyl 2-[4-[[2-butyl-6-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15181505
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661922
tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661949
tert-butyl 2-[4-[[2-butyl-6-[cyclohexylcarbamoyl(ethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749694
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
[2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
CID 67757411
6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid
CID 67572277
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 67572249) is tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc2ccc(N(C)C(=O)CCC)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is KOGRHUXYUHHSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O3/c1-7-9-15-31-35-29-21-20-26(36(6)32(38)12-8-2)22-30(29)37(31)23-24-16-18-25(19-17-24)27-13-10-11-14-28(27)33(39)40-34(3,4)5/h10-11,13-14,16-22H,7-9,12,15,23H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 539.72 g/mol, XLogP of 7.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67572249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).