2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide

C22H26N4O4 — CID 91444985

IUPAC2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide
SMILESCCC(Oc1cccc(C(N)=NO)c1)C(=O)Nc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C22H26N4O4/c1-2-19(30-18-7-5-6-15(14-18)21(23)25-29)22(28)24-16-9-11-17(12-10-16)26-13-4-3-8-20(26)27/h5-7,9-12,14,19,29H,2-4,8,13H2,1H3,(H2,23,25)(H,24,28)
InChIKeyXZGMKLDCTFTQMD-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.09
Rot. Bonds7

About 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide

2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide (PubChem CID 91444985) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide
PubChem CID91444985
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide
SMILESCCC(Oc1cccc(C(N)=NO)c1)C(=O)Nc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C22H26N4O4/c1-2-19(30-18-7-5-6-15(14-18)21(23)25-29)22(28)24-16-9-11-17(12-10-16)26-13-4-3-8-20(26)27/h5-7,9-12,14,19,29H,2-4,8,13H2,1H3,(H2,23,25)(H,24,28)
InChIKeyXZGMKLDCTFTQMD-UHFFFAOYSA-N
XLogP3.09
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(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-methoxyphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 28632081
2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide
CID 10223170
ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
CID 173161311
(2S)-2-(2-chlorophenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 99950957
(2R)-2-(2-methylphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 94027340
[1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate
CID 141059156
2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide
CID 69338531
(2R)-2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 41491672
2-[3-(aminomethyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337127
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
(2S)-2-(3-methylphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 92681474

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide?
The IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide (CID 91444985) is 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide.
What is the SMILES notation for 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide?
The canonical SMILES for 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide is CCC(Oc1cccc(C(N)=NO)c1)C(=O)Nc1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide?
The InChIKey is XZGMKLDCTFTQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-2-19(30-18-7-5-6-15(14-18)21(23)25-29)22(28)24-16-9-11-17(12-10-16)26-13-4-3-8-20(26)27/h5-7,9-12,14,19,29H,2-4,8,13H2,1H3,(H2,23,25)(H,24,28).
What are the key properties of 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide?
2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide has a molecular weight of 410.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide is sourced from PubChem (CID 91444985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).