[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C29H31N3O4 — CID 67756491

IUPAC[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2ccc(N(C)C(=O)CC)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C29H31N3O4/c1-4-6-11-27-30-24-17-16-22(31(3)28(33)5-2)18-25(24)32(27)19-20-12-14-21(15-13-20)23-9-7-8-10-26(23)36-29(34)35/h7-10,12-18H,4-6,11,19H2,1-3H3,(H,34,35)
InChIKeyXRMXTDDMNDKERK-UHFFFAOYSA-N
MW485.58 g/mol
LogP6.52
Rot. Bonds9

About [2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67756491) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is [2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID67756491
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2ccc(N(C)C(=O)CC)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C29H31N3O4/c1-4-6-11-27-30-24-17-16-22(31(3)28(33)5-2)18-25(24)32(27)19-20-12-14-21(15-13-20)23-9-7-8-10-26(23)36-29(34)35/h7-10,12-18H,4-6,11,19H2,1-3H3,(H,34,35)
InChIKeyXRMXTDDMNDKERK-UHFFFAOYSA-N
XLogP6.52
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.52
H-Bond Donors ≤ 51
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-5-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756446
[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692049
[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691506
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
[2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 67757265
[2-[4-[[2-butyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691526
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642
[2-[4-[[2-butyl-6-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691646
[2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
CID 67757411
[2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756460

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67756491) is [2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCCc1nc2ccc(N(C)C(=O)CC)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is XRMXTDDMNDKERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-4-6-11-27-30-24-17-16-22(31(3)28(33)5-2)18-25(24)32(27)19-20-12-14-21(15-13-20)23-9-7-8-10-26(23)36-29(34)35/h7-10,12-18H,4-6,11,19H2,1-3H3,(H,34,35).
What are the key properties of [2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 485.58 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67756491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).