3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal

C18H27N3O2 — CID 170182507

IUPAC3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal
SMILESCN1CCN(CC(C=O)(c2ccccc2)N2CCOCC2)CC1
InChIInChI=1S/C18H27N3O2/c1-19-7-9-20(10-8-19)15-18(16-22,17-5-3-2-4-6-17)21-11-13-23-14-12-21/h2-6,16H,7-15H2,1H3
InChIKeyINQNNJVZKDKXFP-UHFFFAOYSA-N
MW317.43 g/mol
LogP0.66
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal

3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal (PubChem CID 170182507) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal
PubChem CID170182507
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal
SMILESCN1CCN(CC(C=O)(c2ccccc2)N2CCOCC2)CC1
InChIInChI=1S/C18H27N3O2/c1-19-7-9-20(10-8-19)15-18(16-22,17-5-3-2-4-6-17)21-11-13-23-14-12-21/h2-6,16H,7-15H2,1H3
InChIKeyINQNNJVZKDKXFP-UHFFFAOYSA-N
XLogP0.66
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal (CID 170182507) is 3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal is CN1CCN(CC(C=O)(c2ccccc2)N2CCOCC2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal?
The InChIKey is INQNNJVZKDKXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-19-7-9-20(10-8-19)15-18(16-22,17-5-3-2-4-6-17)21-11-13-23-14-12-21/h2-6,16H,7-15H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal?
3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal has a molecular weight of 317.43 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylpropanal is sourced from PubChem (CID 170182507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).