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

C15H22N2O2 — CID 62018518

IUPAC4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CN1CCCN(C)CC1
InChIInChI=1S/C15H22N2O2/c1-16-6-3-7-17(9-8-16)11-14-10-13(12-18)4-5-15(14)19-2/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyPBJSCKDMBCRIJL-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.65
Rot. Bonds4

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

4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde (PubChem CID 62018518) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
PubChem CID62018518
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CN1CCCN(C)CC1
InChIInChI=1S/C15H22N2O2/c1-16-6-3-7-17(9-8-16)11-14-10-13(12-18)4-5-15(14)19-2/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyPBJSCKDMBCRIJL-UHFFFAOYSA-N
XLogP1.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.65
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-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 102889608
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxybenzaldehyde
CID 62017023
3-[(3-aminopiperidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62035741
ethane;1-[(2-methoxy-5-methylphenyl)methyl]-4-methylpiperazine
CID 144540102
3-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-4-methoxybenzaldehyde
CID 82015484
ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde
CID 143712184
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
3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde
CID 46367767
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde
CID 46341886
4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde
CID 62024268

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde (CID 62018518) is 4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde is COc1ccc(C=O)cc1CN1CCCN(C)CC1.
What is the InChIKey of 4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde?
The InChIKey is PBJSCKDMBCRIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-16-6-3-7-17(9-8-16)11-14-10-13(12-18)4-5-15(14)19-2/h4-5,10,12H,3,6-9,11H2,1-2H3.
What are the key properties of 4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde?
4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde has a molecular weight of 262.35 g/mol, XLogP of 1.65, 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-1,4-diazepan-1-yl)methyl]benzaldehyde is sourced from PubChem (CID 62018518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).