1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione

C23H27NO3 — CID 91832984

IUPAC1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione
SMILESCc1ccc(OCC2CCCN(C(=O)C(=O)CCc3ccccc3)C2)cc1
InChIInChI=1S/C23H27NO3/c1-18-9-12-21(13-10-18)27-17-20-8-5-15-24(16-20)23(26)22(25)14-11-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,20H,5,8,11,14-17H2,1H3
InChIKeyNHVXAFXTYCXNEI-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.81
Rot. Bonds7

About 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione

1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione (PubChem CID 91832984) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione.

Molecular Properties

Compound Name1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione
PubChem CID91832984
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione
SMILESCc1ccc(OCC2CCCN(C(=O)C(=O)CCc3ccccc3)C2)cc1
InChIInChI=1S/C23H27NO3/c1-18-9-12-21(13-10-18)27-17-20-8-5-15-24(16-20)23(26)22(25)14-11-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,20H,5,8,11,14-17H2,1H3
InChIKeyNHVXAFXTYCXNEI-UHFFFAOYSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
CID 95097651
cyclopropyl-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 110638549
1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
CID 110410652
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 70722943
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 86971214
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70742706
furan-2-yl-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110410357
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione?
The IUPAC name of 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione (CID 91832984) is 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione.
What is the SMILES notation for 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione?
The canonical SMILES for 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione is Cc1ccc(OCC2CCCN(C(=O)C(=O)CCc3ccccc3)C2)cc1.
What is the InChIKey of 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione?
The InChIKey is NHVXAFXTYCXNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-18-9-12-21(13-10-18)27-17-20-8-5-15-24(16-20)23(26)22(25)14-11-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,20H,5,8,11,14-17H2,1H3.
What are the key properties of 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione?
1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione has a molecular weight of 365.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione is sourced from PubChem (CID 91832984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).