[4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate

C27H21N3O2 — CID 110494131

IUPAC[4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C27H21N3O2/c31-27(28-22-11-5-2-6-12-22)32-23-17-15-21(16-18-23)26-29-24-13-7-8-14-25(24)30(26)19-20-9-3-1-4-10-20/h1-18H,19H2,(H,28,31)
InChIKeyXJNCAGWLRODKGX-UHFFFAOYSA-N
MW419.48 g/mol
LogP6.36
Rot. Bonds5

About [4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate

[4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate (PubChem CID 110494131) has the molecular formula C27H21N3O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is [4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate.

Molecular Properties

Compound Name[4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate
PubChem CID110494131
Molecular FormulaC27H21N3O2
Molecular Weight419.48 g/mol
Exact Mass419.16
IUPAC Name[4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C27H21N3O2/c31-27(28-22-11-5-2-6-12-22)32-23-17-15-21(16-18-23)26-29-24-13-7-8-14-25(24)30(26)19-20-9-3-1-4-10-20/h1-18H,19H2,(H,28,31)
InChIKeyXJNCAGWLRODKGX-UHFFFAOYSA-N
XLogP6.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate
CID 90644534
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate
CID 110494106
[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 110494122
tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate
CID 71507572
(2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid
CID 10697392
[4-(1-benzylbenzimidazol-2-yl)phenyl]methanol
CID 90040837
1-benzyl-2-(4-fluorophenyl)benzimidazole
CID 19243195
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 17033040
ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid
CID 90040268
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate
CID 110504371
N-[3-(1-benzylbenzimidazol-2-yl)phenyl]-1-phenylmethanesulfonamide
CID 90040381
2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol
CID 139146415

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate?
The IUPAC name of [4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate (CID 110494131) is [4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate.
What is the SMILES notation for [4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate?
The canonical SMILES for [4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate is O=C(Nc1ccccc1)Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1.
What is the InChIKey of [4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate?
The InChIKey is XJNCAGWLRODKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2/c31-27(28-22-11-5-2-6-12-22)32-23-17-15-21(16-18-23)26-29-24-13-7-8-14-25(24)30(26)19-20-9-3-1-4-10-20/h1-18H,19H2,(H,28,31).
What are the key properties of [4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate?
[4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate has a molecular weight of 419.48 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate is sourced from PubChem (CID 110494131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).