[2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C28H31N3O3 — CID 67756161

IUPAC[2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2cccc(NCCC)c2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C28H31N3O3/c1-3-5-13-26-30-24-11-8-10-23(29-18-4-2)27(24)31(26)19-20-14-16-21(17-15-20)22-9-6-7-12-25(22)34-28(32)33/h6-12,14-17,29H,3-5,13,18-19H2,1-2H3,(H,32,33)
InChIKeyTYEGZOSKCAKNDI-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.97
Rot. Bonds10

About [2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67756161) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is [2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID67756161
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name[2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2cccc(NCCC)c2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C28H31N3O3/c1-3-5-13-26-30-24-11-8-10-23(29-18-4-2)27(24)31(26)19-20-14-16-21(17-15-20)22-9-6-7-12-25(22)34-28(32)33/h6-12,14-17,29H,3-5,13,18-19H2,1-2H3,(H,32,33)
InChIKeyTYEGZOSKCAKNDI-UHFFFAOYSA-N
XLogP6.97
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756298
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
CID 67910163
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491
[2-[4-[[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756446
[2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67902430
[2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67757271
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
[2-[4-[[2-butyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691526

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67756161) is [2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCCc1nc2cccc(NCCC)c2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is TYEGZOSKCAKNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-3-5-13-26-30-24-11-8-10-23(29-18-4-2)27(24)31(26)19-20-14-16-21(17-15-20)22-9-6-7-12-25(22)34-28(32)33/h6-12,14-17,29H,3-5,13,18-19H2,1-2H3,(H,32,33).
What are the key properties of [2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 457.57 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67756161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).