1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone

C24H31N3O3 — CID 123907463

IUPAC1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILES[H]/N=C(\C)c1c(N)cccc1OCC1CCCN(C(=O)Cc2ccc(OCC)cc2)C1
InChIInChI=1S/C24H31N3O3/c1-3-29-20-11-9-18(10-12-20)14-23(28)27-13-5-6-19(15-27)16-30-22-8-4-7-21(26)24(22)17(2)25/h4,7-12,19,25H,3,5-6,13-16,26H2,1-2H3/b25-17+
InChIKeyOYCAANCYFVNHEM-KOEQRZSOSA-N
MW409.53 g/mol
LogP3.92
Rot. Bonds8

About 1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone

1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone (PubChem CID 123907463) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
PubChem CID123907463
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILES[H]/N=C(\C)c1c(N)cccc1OCC1CCCN(C(=O)Cc2ccc(OCC)cc2)C1
InChIInChI=1S/C24H31N3O3/c1-3-29-20-11-9-18(10-12-20)14-23(28)27-13-5-6-19(15-27)16-30-22-8-4-7-21(26)24(22)17(2)25/h4,7-12,19,25H,3,5-6,13-16,26H2,1-2H3/b25-17+
InChIKeyOYCAANCYFVNHEM-KOEQRZSOSA-N
XLogP3.92
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
2-(4-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403279
2-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62355915
1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 95861803
2-(4-ethoxyphenyl)-1-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 110411560
1-[2-(4-ethoxyphenyl)acetyl]piperidine-3-carbonitrile
CID 91774861
2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
CID 90038922
1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 46968284
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3298248
2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide
CID 175630709
1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 90504984
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 90584859

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The IUPAC name of 1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone (CID 123907463) is 1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone is [H]/N=C(\C)c1c(N)cccc1OCC1CCCN(C(=O)Cc2ccc(OCC)cc2)C1.
What is the InChIKey of 1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The InChIKey is OYCAANCYFVNHEM-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-3-29-20-11-9-18(10-12-20)14-23(28)27-13-5-6-19(15-27)16-30-22-8-4-7-21(26)24(22)17(2)25/h4,7-12,19,25H,3,5-6,13-16,26H2,1-2H3/b25-17+.
What are the key properties of 1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone has a molecular weight of 409.53 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 123907463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).