4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde

C15H19NO3 — CID 62024268

IUPAC4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CN1CCCCCC1=O
InChIInChI=1S/C15H19NO3/c1-19-14-7-6-12(11-17)9-13(14)10-16-8-4-2-3-5-15(16)18/h6-7,9,11H,2-5,8,10H2,1H3
InChIKeyXQLSTVRVDWYSEJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.41
Rot. Bonds4

About 4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde

4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde (PubChem CID 62024268) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde
PubChem CID62024268
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CN1CCCCCC1=O
InChIInChI=1S/C15H19NO3/c1-19-14-7-6-12(11-17)9-13(14)10-16-8-4-2-3-5-15(16)18/h6-7,9,11H,2-5,8,10H2,1H3
InChIKeyXQLSTVRVDWYSEJ-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one
CID 60860741
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one
CID 62018410
1-[(5-acetyl-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 62019174
4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 102889608
3-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62023908
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 56773501
4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 62018518
1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
CID 55740316
4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde
CID 46341886
3-[(3-aminopiperidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62035741
1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione
CID 43447450
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 708263

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde (CID 62024268) is 4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde is COc1ccc(C=O)cc1CN1CCCCCC1=O.
What is the InChIKey of 4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde?
The InChIKey is XQLSTVRVDWYSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-19-14-7-6-12(11-17)9-13(14)10-16-8-4-2-3-5-15(16)18/h6-7,9,11H,2-5,8,10H2,1H3.
What are the key properties of 4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde?
4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde has a molecular weight of 261.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde is sourced from PubChem (CID 62024268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).