6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde

C18H22N4O — CID 143727658

IUPAC6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde
SMILESCc1cc(NC2=CC=CC(C=O)N=C2)cc(N2CCNCC2)c1
InChIInChI=1S/C18H22N4O/c1-14-9-17(11-18(10-14)22-7-5-19-6-8-22)21-15-3-2-4-16(13-23)20-12-15/h2-4,9-13,16,19,21H,5-8H2,1H3
InChIKeyONVCWCVHSOUWRX-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.91
Rot. Bonds4

About 6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde

6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde (PubChem CID 143727658) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde.

Molecular Properties

Compound Name6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde
PubChem CID143727658
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde
SMILESCc1cc(NC2=CC=CC(C=O)N=C2)cc(N2CCNCC2)c1
InChIInChI=1S/C18H22N4O/c1-14-9-17(11-18(10-14)22-7-5-19-6-8-22)21-15-3-2-4-16(13-23)20-12-15/h2-4,9-13,16,19,21H,5-8H2,1H3
InChIKeyONVCWCVHSOUWRX-UHFFFAOYSA-N
XLogP1.91
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde?
The IUPAC name of 6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde (CID 143727658) is 6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde.
What is the SMILES notation for 6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde?
The canonical SMILES for 6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde is Cc1cc(NC2=CC=CC(C=O)N=C2)cc(N2CCNCC2)c1.
What is the InChIKey of 6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde?
The InChIKey is ONVCWCVHSOUWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-14-9-17(11-18(10-14)22-7-5-19-6-8-22)21-15-3-2-4-16(13-23)20-12-15/h2-4,9-13,16,19,21H,5-8H2,1H3.
What are the key properties of 6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde?
6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde has a molecular weight of 310.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-5-piperazin-1-ylanilino)-2H-azepine-2-carbaldehyde is sourced from PubChem (CID 143727658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).