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

C38H49N3O4 — CID 67757411

IUPAC[2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
SMILESCCCCCN(C(=O)CCC)c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)OC(C)(C)C)cc3)c2c1
InChIInChI=1S/C38H49N3O4/c1-7-10-14-25-40(36(42)15-9-3)30-23-24-32-33(26-30)41(35(39-32)18-11-8-2)27-28-19-21-29(22-20-28)31-16-12-13-17-34(31)44-37(43)45-38(4,5)6/h12-13,16-17,19-24,26H,7-11,14-15,18,25,27H2,1-6H3
InChIKeyGZLSMPIHEKJXGP-UHFFFAOYSA-N
MW611.83 g/mol
LogP9.73
Rot. Bonds14

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

[2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate (PubChem CID 67757411) has the molecular formula C38H49N3O4 and a molecular weight of 611.83 g/mol. Its IUPAC name is [2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
PubChem CID67757411
Molecular FormulaC38H49N3O4
Molecular Weight611.83 g/mol
Exact Mass611.37
IUPAC Name[2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
SMILESCCCCCN(C(=O)CCC)c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)OC(C)(C)C)cc3)c2c1
InChIInChI=1S/C38H49N3O4/c1-7-10-14-25-40(36(42)15-9-3)30-23-24-32-33(26-30)41(35(39-32)18-11-8-2)27-28-19-21-29(22-20-28)31-16-12-13-17-34(31)44-37(43)45-38(4,5)6/h12-13,16-17,19-24,26H,7-11,14-15,18,25,27H2,1-6H3
InChIKeyGZLSMPIHEKJXGP-UHFFFAOYSA-N
XLogP9.73
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.83
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
[2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 67757265
tert-butyl [2-[4-[(2-propylbenzo[f]benzimidazol-3-yl)methyl]phenyl]phenyl] carbonate
CID 67756635
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755933
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491
[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691506
tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
CID 67910163
tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
CID 67910181
[2-[4-[[6-(butanoylamino)-2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate
CID 67910008
[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692049
2-[4-[[2-butyl-6-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104358

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate?
The IUPAC name of [2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate (CID 67757411) is [2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate.
What is the SMILES notation for [2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate?
The canonical SMILES for [2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate is CCCCCN(C(=O)CCC)c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)OC(C)(C)C)cc3)c2c1.
What is the InChIKey of [2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate?
The InChIKey is GZLSMPIHEKJXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O4/c1-7-10-14-25-40(36(42)15-9-3)30-23-24-32-33(26-30)41(35(39-32)18-11-8-2)27-28-19-21-29(22-20-28)31-16-12-13-17-34(31)44-37(43)45-38(4,5)6/h12-13,16-17,19-24,26H,7-11,14-15,18,25,27H2,1-6H3.
What are the key properties of [2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate?
[2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate has a molecular weight of 611.83 g/mol, XLogP of 9.73, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate is sourced from PubChem (CID 67757411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).