tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate

C26H25N3O5 — CID 162680554

IUPACtert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COc1ccc2c(c1)ncn2-c1ccc(NC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C26H25N3O5/c1-26(2,3)34-24(30)16-32-21-13-14-23-22(15-21)27-17-29(23)19-11-9-18(10-12-19)28-25(31)33-20-7-5-4-6-8-20/h4-15,17H,16H2,1-3H3,(H,28,31)
InChIKeyJJVACUPRIZAVMF-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate

tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate (PubChem CID 162680554) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate
PubChem CID162680554
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Nametert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COc1ccc2c(c1)ncn2-c1ccc(NC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C26H25N3O5/c1-26(2,3)34-24(30)16-32-21-13-14-23-22(15-21)27-17-29(23)19-11-9-18(10-12-19)28-25(31)33-20-7-5-4-6-8-20/h4-15,17H,16H2,1-3H3,(H,28,31)
InChIKeyJJVACUPRIZAVMF-UHFFFAOYSA-N
XLogP5.36
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

phenyl N-[4-(5-ethoxybenzimidazol-1-yl)phenyl]carbamate
CID 174930301
phenyl N-[4-[5-(2-methoxyethoxy)benzimidazol-1-yl]phenyl]carbamate
CID 130424447
[4-(5-ethoxybenzimidazol-1-yl)phenyl]carbamic acid
CID 137375457
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424450
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea
CID 175590345
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424519
1-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 4525945
(1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen
CID 145364902
tert-butyl N-[4-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]phenyl]carbamate
CID 55901961
4-[1-[4-[[hydroxy(phenoxy)methyl]amino]phenyl]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 137487951
N-(4-bromophenyl)-1-phenylbenzimidazole-5-carboxamide
CID 121080165
tert-butyl N-[4-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]phenyl]carbamate
CID 11223596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate (CID 162680554) is tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate is CC(C)(C)OC(=O)COc1ccc2c(c1)ncn2-c1ccc(NC(=O)Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate?
The InChIKey is JJVACUPRIZAVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-26(2,3)34-24(30)16-32-21-13-14-23-22(15-21)27-17-29(23)19-11-9-18(10-12-19)28-25(31)33-20-7-5-4-6-8-20/h4-15,17H,16H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate?
tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate has a molecular weight of 459.50 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate is sourced from PubChem (CID 162680554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).