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

C32H35N3O4 — CID 67757642

IUPAC[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2ccc(NC(=O)C3CCCCC3)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C32H35N3O4/c1-2-3-13-30-34-27-19-18-25(33-31(36)24-9-5-4-6-10-24)20-28(27)35(30)21-22-14-16-23(17-15-22)26-11-7-8-12-29(26)39-32(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,33,36)(H,37,38)
InChIKeyDCUUSYHIXRPMRU-UHFFFAOYSA-N
MW525.65 g/mol
LogP7.67
Rot. Bonds9

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

[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67757642) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID67757642
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2ccc(NC(=O)C3CCCCC3)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C32H35N3O4/c1-2-3-13-30-34-27-19-18-25(33-31(36)24-9-5-4-6-10-24)20-28(27)35(30)21-22-14-16-23(17-15-22)26-11-7-8-12-29(26)39-32(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,33,36)(H,37,38)
InChIKeyDCUUSYHIXRPMRU-UHFFFAOYSA-N
XLogP7.67
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 57.67
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-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 67692148
tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755933
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67755778
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
CID 141066782
[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756255
[2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate
CID 67757750
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
[2-[4-[[2-butyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691526
[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692049
[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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67757642) is [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCCc1nc2ccc(NC(=O)C3CCCCC3)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is DCUUSYHIXRPMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-2-3-13-30-34-27-19-18-25(33-31(36)24-9-5-4-6-10-24)20-28(27)35(30)21-22-14-16-23(17-15-22)26-11-7-8-12-29(26)39-32(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,33,36)(H,37,38).
What are the key properties of [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 525.65 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67757642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).