[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C29H25N3O5 — CID 24596887

IUPAC[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCn1ccnc1C(NC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N3O5/c1-32-17-16-30-28(32)26(20-10-4-2-5-11-20)31-25(33)19-36-29(34)27-23(18-35-21-12-6-3-7-13-21)22-14-8-9-15-24(22)37-27/h2-17,26H,18-19H2,1H3,(H,31,33)
InChIKeyAFJUKFHNUHFFDE-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.81
Rot. Bonds9

About [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 24596887) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID24596887
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Name[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCn1ccnc1C(NC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N3O5/c1-32-17-16-30-28(32)26(20-10-4-2-5-11-20)31-25(33)19-36-29(34)27-23(18-35-21-12-6-3-7-13-21)22-14-8-9-15-24(22)37-27/h2-17,26H,18-19H2,1H3,(H,31,33)
InChIKeyAFJUKFHNUHFFDE-UHFFFAOYSA-N
XLogP4.81
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2647260
[2-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 41470771
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate
CID 24595021
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2648017
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 8526816
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2417670
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-naphthalen-1-yloxyacetamide
CID 17446536
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 6915550
2-(3-fluorophenoxy)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 17395739
2-dibenzofuran-2-yloxy-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25347963
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 24590070

Frequently Asked Questions

What is the IUPAC name of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 24596887) is [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is Cn1ccnc1C(NC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1)c1ccccc1.
What is the InChIKey of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is AFJUKFHNUHFFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-32-17-16-30-28(32)26(20-10-4-2-5-11-20)31-25(33)19-36-29(34)27-23(18-35-21-12-6-3-7-13-21)22-14-8-9-15-24(22)37-27/h2-17,26H,18-19H2,1H3,(H,31,33).
What are the key properties of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 495.54 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 24596887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).