ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate

C26H26N4O3 — CID 46382279

IUPACethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C26H26N4O3/c1-2-33-25(31)17-19-9-14-21(15-10-19)28-26(32)27-20-12-7-18(8-13-20)11-16-24-29-22-5-3-4-6-23(22)30-24/h3-10,12-15H,2,11,16-17H2,1H3,(H,29,30)(H2,27,28,32)
InChIKeyISXHAQXTOBSWTN-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.10
Rot. Bonds8

About ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate

ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate (PubChem CID 46382279) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate
PubChem CID46382279
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Nameethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C26H26N4O3/c1-2-33-25(31)17-19-9-14-21(15-10-19)28-26(32)27-20-12-7-18(8-13-20)11-16-24-29-22-5-3-4-6-23(22)30-24/h3-10,12-15H,2,11,16-17H2,1H3,(H,29,30)(H2,27,28,32)
InChIKeyISXHAQXTOBSWTN-UHFFFAOYSA-N
XLogP5.10
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate with MolForge

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Related Compounds

1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(4-ethoxyphenyl)urea
CID 50825327
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46290552
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2-fluorophenyl)urea
CID 46382289
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(3-methoxyphenyl)acetamide
CID 46290554
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 20972638
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-phenylacetamide
CID 46290758
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46290614
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 20930867
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide
CID 75030713
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
CID 110461546
N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]propanamide
CID 20933779

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate (CID 46382279) is ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate?
The InChIKey is ISXHAQXTOBSWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-2-33-25(31)17-19-9-14-21(15-10-19)28-26(32)27-20-12-7-18(8-13-20)11-16-24-29-22-5-3-4-6-23(22)30-24/h3-10,12-15H,2,11,16-17H2,1H3,(H,29,30)(H2,27,28,32).
What are the key properties of ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate?
ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate has a molecular weight of 442.52 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 46382279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).