3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde

C20H25N3O — CID 90656691

IUPAC3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde
SMILESO=Cc1cccc(NCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O/c24-17-18-6-4-7-19(16-18)21-10-5-11-22-12-14-23(15-13-22)20-8-2-1-3-9-20/h1-4,6-9,16-17,21H,5,10-15H2
InChIKeyLBHZCKRGKKEXCZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.12
Rot. Bonds7

About 3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde

3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde (PubChem CID 90656691) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde.

Molecular Properties

Compound Name3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde
PubChem CID90656691
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde
SMILESO=Cc1cccc(NCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O/c24-17-18-6-4-7-19(16-18)21-10-5-11-22-12-14-23(15-13-22)20-8-2-1-3-9-20/h1-4,6-9,16-17,21H,5,10-15H2
InChIKeyLBHZCKRGKKEXCZ-UHFFFAOYSA-N
XLogP3.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methanimidoyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 153231614
3-(2-fluoroethylamino)benzaldehyde
CID 84652613
4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde
CID 86084616
(E)-2-phenyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]ethenesulfonamide
CID 34105825
3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde
CID 106529031
2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 60530910
3-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 42389147
4-(3-hydroxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboxamide
CID 112837389
3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid
CID 88699307
2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine
CID 53491181
2-methyl-5-[2-(4-phenylpiperazin-1-yl)ethylamino]pyridazin-3-one
CID 14726359
2-(3-methoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 38448767

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde?
The IUPAC name of 3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde (CID 90656691) is 3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde.
What is the SMILES notation for 3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde?
The canonical SMILES for 3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde is O=Cc1cccc(NCCCN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde?
The InChIKey is LBHZCKRGKKEXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c24-17-18-6-4-7-19(16-18)21-10-5-11-22-12-14-23(15-13-22)20-8-2-1-3-9-20/h1-4,6-9,16-17,21H,5,10-15H2.
What are the key properties of 3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde?
3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde has a molecular weight of 323.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde is sourced from PubChem (CID 90656691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).