ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate

C31H35N3O4 — CID 22407466

IUPACethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
SMILESCCCCc1nc2ccc(NC(=O)CC)cc2n1Cc1ccc(OC(C(=O)OCC)c2ccccc2)cc1
InChIInChI=1S/C31H35N3O4/c1-4-7-13-28-33-26-19-16-24(32-29(35)5-2)20-27(26)34(28)21-22-14-17-25(18-15-22)38-30(31(36)37-6-3)23-11-9-8-10-12-23/h8-12,14-20,30H,4-7,13,21H2,1-3H3,(H,32,35)
InChIKeyDITZNRRVAHDUOR-UHFFFAOYSA-N
MW513.64 g/mol
LogP6.46
Rot. Bonds12

About ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate

ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate (PubChem CID 22407466) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
PubChem CID22407466
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Nameethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
SMILESCCCCc1nc2ccc(NC(=O)CC)cc2n1Cc1ccc(OC(C(=O)OCC)c2ccccc2)cc1
InChIInChI=1S/C31H35N3O4/c1-4-7-13-28-33-26-19-16-24(32-29(35)5-2)20-27(26)34(28)21-22-14-17-25(18-15-22)38-30(31(36)37-6-3)23-11-9-8-10-12-23/h8-12,14-20,30H,4-7,13,21H2,1-3H3,(H,32,35)
InChIKeyDITZNRRVAHDUOR-UHFFFAOYSA-N
XLogP6.46
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate with MolForge

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Related Compounds

methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 54146993
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid
CID 54024730
5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 67864890
1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
CID 141066782
methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate
CID 22407549
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756255
2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781922
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate
CID 54225517
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate?
The IUPAC name of ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate (CID 22407466) is ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate?
The canonical SMILES for ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate is CCCCc1nc2ccc(NC(=O)CC)cc2n1Cc1ccc(OC(C(=O)OCC)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate?
The InChIKey is DITZNRRVAHDUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-4-7-13-28-33-26-19-16-24(32-29(35)5-2)20-27(26)34(28)21-22-14-17-25(18-15-22)38-30(31(36)37-6-3)23-11-9-8-10-12-23/h8-12,14-20,30H,4-7,13,21H2,1-3H3,(H,32,35).
What are the key properties of ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate?
ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate has a molecular weight of 513.64 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate is sourced from PubChem (CID 22407466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).