[1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate

C22H24N4O5 — CID 141059156

IUPAC[1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate
SMILES[H]/N=C(\N)c1cccc(OC(OC(C)=O)C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1
InChIInChI=1S/C22H24N4O5/c1-14(27)30-22(31-18-6-4-5-15(13-18)20(23)24)21(29)25-16-8-10-17(11-9-16)26-12-3-2-7-19(26)28/h4-6,8-11,13,22H,2-3,7,12H2,1H3,(H3,23,24)(H,25,29)
InChIKeyMALIYCUDJHCWGQ-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.39
Rot. Bonds7

About [1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate

[1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate (PubChem CID 141059156) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is [1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate.

Molecular Properties

Compound Name[1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate
PubChem CID141059156
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name[1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate
SMILES[H]/N=C(\N)c1cccc(OC(OC(C)=O)C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1
InChIInChI=1S/C22H24N4O5/c1-14(27)30-22(31-18-6-4-5-15(13-18)20(23)24)21(29)25-16-8-10-17(11-9-16)26-12-3-2-7-19(26)28/h4-6,8-11,13,22H,2-3,7,12H2,1H3,(H3,23,24)(H,25,29)
InChIKeyMALIYCUDJHCWGQ-UHFFFAOYSA-N
XLogP2.39
TPSA134.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide
CID 10223170
2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337970
2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide
CID 69338531
ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
CID 173161311
2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
CID 159298852
2-(3-carbamimidoylphenyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]cyclopentene-1-carboxamide
CID 10201129
2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide
CID 91444985
2-(3-carbamimidoylphenoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]-2-phenylacetamide
CID 10297265
[(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate
CID 58962780
(2S)-2-(3-methylphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 92681474
2-(3-methoxyphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 132761519
2-(3-carbamimidoylphenoxy)-N-(4-morpholin-4-ylphenyl)pentanamide
CID 10200785

Frequently Asked Questions

What is the IUPAC name of [1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate?
The IUPAC name of [1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate (CID 141059156) is [1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate.
What is the SMILES notation for [1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate?
The canonical SMILES for [1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate is [H]/N=C(\N)c1cccc(OC(OC(C)=O)C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1.
What is the InChIKey of [1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate?
The InChIKey is MALIYCUDJHCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-14(27)30-22(31-18-6-4-5-15(13-18)20(23)24)21(29)25-16-8-10-17(11-9-16)26-12-3-2-7-19(26)28/h4-6,8-11,13,22H,2-3,7,12H2,1H3,(H3,23,24)(H,25,29).
What are the key properties of [1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate?
[1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate has a molecular weight of 424.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate is sourced from PubChem (CID 141059156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).