[4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

C25H22N4O5 — CID 108931266

IUPAC[4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(CNC(=O)c3ccc4nc[nH]c4c3)cc2)cc1
InChIInChI=1S/C25H22N4O5/c1-2-33-25(32)34-20-10-5-17(6-11-20)24(31)29-19-8-3-16(4-9-19)14-26-23(30)18-7-12-21-22(13-18)28-15-27-21/h3-13,15H,2,14H2,1H3,(H,26,30)(H,27,28)(H,29,31)
InChIKeyWGBVKFHIXMENEN-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.28
Rot. Bonds7

About [4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931266) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is [4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931266
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name[4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(CNC(=O)c3ccc4nc[nH]c4c3)cc2)cc1
InChIInChI=1S/C25H22N4O5/c1-2-33-25(32)34-20-10-5-17(6-11-20)24(31)29-19-8-3-16(4-9-19)14-26-23(30)18-7-12-21-22(13-18)28-15-27-21/h3-13,15H,2,14H2,1H3,(H,26,30)(H,27,28)(H,29,31)
InChIKeyWGBVKFHIXMENEN-UHFFFAOYSA-N
XLogP4.28
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931116
[4-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931347
[4-[[4-[(2-chlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931169
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
[4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931153
[4-[[4-[(2,2-diphenylacetyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931139
N-[(4-hydroxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110473116
ethyl [4-[[4-[(2-methoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931327
ethyl [4-[[3-[[(3-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932104
ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931413
[4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931382
N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110794525

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931266) is [4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccc(CNC(=O)c3ccc4nc[nH]c4c3)cc2)cc1.
What is the InChIKey of [4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is WGBVKFHIXMENEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-2-33-25(32)34-20-10-5-17(6-11-20)24(31)29-19-8-3-16(4-9-19)14-26-23(30)18-7-12-21-22(13-18)28-15-27-21/h3-13,15H,2,14H2,1H3,(H,26,30)(H,27,28)(H,29,31).
What are the key properties of [4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 458.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).