1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde

C16H21NO3 — CID 62656647

IUPAC1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde
SMILESCOc1ccc(C(C)=O)cc1CN1CCC(C=O)CC1
InChIInChI=1S/C16H21NO3/c1-12(19)14-3-4-16(20-2)15(9-14)10-17-7-5-13(11-18)6-8-17/h3-4,9,11,13H,5-8,10H2,1-2H3
InChIKeyQQVFHPSMPVTUCT-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.31
Rot. Bonds5

About 1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde

1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde (PubChem CID 62656647) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde
PubChem CID62656647
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde
SMILESCOc1ccc(C(C)=O)cc1CN1CCC(C=O)CC1
InChIInChI=1S/C16H21NO3/c1-12(19)14-3-4-16(20-2)15(9-14)10-17-7-5-13(11-18)6-8-17/h3-4,9,11,13H,5-8,10H2,1-2H3
InChIKeyQQVFHPSMPVTUCT-UHFFFAOYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-methoxy-3-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]ethanone
CID 103714072
1-[4-methoxy-3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 63248941
1-[4-methoxy-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]ethanone
CID 64596974
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731
1-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 43237144
4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]benzoic acid
CID 62019516
1-[4-methoxy-3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 9257709
4-methoxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 63971622
1-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 102977480
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
1-[3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8691222
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688

Frequently Asked Questions

What is the IUPAC name of 1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde (CID 62656647) is 1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde is COc1ccc(C(C)=O)cc1CN1CCC(C=O)CC1.
What is the InChIKey of 1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde?
The InChIKey is QQVFHPSMPVTUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(19)14-3-4-16(20-2)15(9-14)10-17-7-5-13(11-18)6-8-17/h3-4,9,11,13H,5-8,10H2,1-2H3.
What are the key properties of 1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde?
1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde has a molecular weight of 275.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 62656647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).