[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C35H35N3O4 — CID 67692049

IUPAC[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2ccc(N(C(=O)c3ccccc3)C(C)C)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C35H35N3O4/c1-4-5-15-33-36-30-21-20-28(38(24(2)3)34(39)27-11-7-6-8-12-27)22-31(30)37(33)23-25-16-18-26(19-17-25)29-13-9-10-14-32(29)42-35(40)41/h6-14,16-22,24H,4-5,15,23H2,1-3H3,(H,40,41)
InChIKeyOQYPLSAVIQOJNU-UHFFFAOYSA-N
MW561.68 g/mol
LogP8.21
Rot. Bonds10

About [2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67692049) has the molecular formula C35H35N3O4 and a molecular weight of 561.68 g/mol. Its IUPAC name is [2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID67692049
Molecular FormulaC35H35N3O4
Molecular Weight561.68 g/mol
Exact Mass561.26
IUPAC Name[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2ccc(N(C(=O)c3ccccc3)C(C)C)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C35H35N3O4/c1-4-5-15-33-36-30-21-20-28(38(24(2)3)34(39)27-11-7-6-8-12-27)22-31(30)37(33)23-25-16-18-26(19-17-25)29-13-9-10-14-32(29)42-35(40)41/h6-14,16-22,24H,4-5,15,23H2,1-3H3,(H,40,41)
InChIKeyOQYPLSAVIQOJNU-UHFFFAOYSA-N
XLogP8.21
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 58.21
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-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
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
[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-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 67757265
[2-[4-[[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756446
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136
[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-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67757831
[2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 70050699

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67692049) is [2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCCc1nc2ccc(N(C(=O)c3ccccc3)C(C)C)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is OQYPLSAVIQOJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O4/c1-4-5-15-33-36-30-21-20-28(38(24(2)3)34(39)27-11-7-6-8-12-27)22-31(30)37(33)23-25-16-18-26(19-17-25)29-13-9-10-14-32(29)42-35(40)41/h6-14,16-22,24H,4-5,15,23H2,1-3H3,(H,40,41).
What are the key properties of [2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 561.68 g/mol, XLogP of 8.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67692049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).