4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde

C15H20N2O3 — CID 102889608

IUPAC4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CN1CCCN(C)C(=O)C1
InChIInChI=1S/C15H20N2O3/c1-16-6-3-7-17(10-15(16)19)9-13-8-12(11-18)4-5-14(13)20-2/h4-5,8,11H,3,6-7,9-10H2,1-2H3
InChIKeyJISUMYZXQHBQFM-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.17
Rot. Bonds4

About 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde

4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde (PubChem CID 102889608) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde
PubChem CID102889608
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CN1CCCN(C)C(=O)C1
InChIInChI=1S/C15H20N2O3/c1-16-6-3-7-17(10-15(16)19)9-13-8-12(11-18)4-5-14(13)20-2/h4-5,8,11H,3,6-7,9-10H2,1-2H3
InChIKeyJISUMYZXQHBQFM-UHFFFAOYSA-N
XLogP1.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 62018518
4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889138
3-[(3-aminopiperidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62035741
4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde
CID 62024268
3-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62023908
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxybenzaldehyde
CID 62017023
2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106788353
3-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-4-methoxybenzaldehyde
CID 82015484
4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361272
4-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzaldehyde
CID 163990901
1-[(5-formyl-2-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 62034824

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde (CID 102889608) is 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde is COc1ccc(C=O)cc1CN1CCCN(C)C(=O)C1.
What is the InChIKey of 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde?
The InChIKey is JISUMYZXQHBQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-16-6-3-7-17(10-15(16)19)9-13-8-12(11-18)4-5-14(13)20-2/h4-5,8,11H,3,6-7,9-10H2,1-2H3.
What are the key properties of 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde?
4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde has a molecular weight of 276.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde is sourced from PubChem (CID 102889608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).