3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde

C20H24N2O — CID 87558528

IUPAC3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde
SMILESCc1ccccc1-c1cc(C=O)cc(N2CCCN(C)CC2)c1
InChIInChI=1S/C20H24N2O/c1-16-6-3-4-7-20(16)18-12-17(15-23)13-19(14-18)22-9-5-8-21(2)10-11-22/h3-4,6-7,12-15H,5,8-11H2,1-2H3
InChIKeyJNBMGKFITLRNTH-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.62
Rot. Bonds3

About 3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde

3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde (PubChem CID 87558528) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde
PubChem CID87558528
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde
SMILESCc1ccccc1-c1cc(C=O)cc(N2CCCN(C)CC2)c1
InChIInChI=1S/C20H24N2O/c1-16-6-3-4-7-20(16)18-12-17(15-23)13-19(14-18)22-9-5-8-21(2)10-11-22/h3-4,6-7,12-15H,5,8-11H2,1-2H3
InChIKeyJNBMGKFITLRNTH-UHFFFAOYSA-N
XLogP3.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde?
The IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde (CID 87558528) is 3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde.
What is the SMILES notation for 3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde?
The canonical SMILES for 3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde is Cc1ccccc1-c1cc(C=O)cc(N2CCCN(C)CC2)c1.
What is the InChIKey of 3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde?
The InChIKey is JNBMGKFITLRNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-16-6-3-4-7-20(16)18-12-17(15-23)13-19(14-18)22-9-5-8-21(2)10-11-22/h3-4,6-7,12-15H,5,8-11H2,1-2H3.
What are the key properties of 3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde?
3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde has a molecular weight of 308.43 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,4-diazepan-1-yl)-5-(2-methylphenyl)benzaldehyde is sourced from PubChem (CID 87558528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).