3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one

C20H21N3O — CID 172637249

IUPAC3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one
SMILESO=C1N=C2C=CC=CC2C=C1Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C20H21N3O/c24-20-17(14-16-3-1-2-4-19(16)22-20)13-15-5-7-18(8-6-15)23-11-9-21-10-12-23/h1-8,14,16,21H,9-13H2
InChIKeyMFXLPUOVAXUJLE-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.29
Rot. Bonds3

About 3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one

3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one (PubChem CID 172637249) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one.

Molecular Properties

Compound Name3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one
PubChem CID172637249
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one
SMILESO=C1N=C2C=CC=CC2C=C1Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C20H21N3O/c24-20-17(14-16-3-1-2-4-19(16)22-20)13-15-5-7-18(8-6-15)23-11-9-21-10-12-23/h1-8,14,16,21H,9-13H2
InChIKeyMFXLPUOVAXUJLE-UHFFFAOYSA-N
XLogP2.29
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one
CID 172637343
1-(4-benzylphenyl)piperazine
CID 4738749
1-[4-[(4-iodophenyl)methyl]phenyl]piperazine
CID 4738775
1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine
CID 4739565
ethane;1-[4-(phenylmethyl)phenyl]piperazine;yttrium
CID 160851157
(4-piperazin-1-ylphenyl)methanesulfinic acid
CID 174675760
1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone
CID 19390831
N-methyl-N-[(4-piperazin-1-ylphenyl)methyl]propan-1-amine
CID 153390444
1-[4-(4-ethylphenyl)phenyl]piperazine
CID 82092038
bis(4-piperazin-1-ylphenyl)diazene
CID 25170712
4-piperazin-1-ylphenol;dihydrobromide
CID 2723591
1-[4-(3-fluoropropyl)phenyl]piperazine
CID 59470555

Frequently Asked Questions

What is the IUPAC name of 3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one?
The IUPAC name of 3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one (CID 172637249) is 3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one.
What is the SMILES notation for 3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one?
The canonical SMILES for 3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one is O=C1N=C2C=CC=CC2C=C1Cc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one?
The InChIKey is MFXLPUOVAXUJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c24-20-17(14-16-3-1-2-4-19(16)22-20)13-15-5-7-18(8-6-15)23-11-9-21-10-12-23/h1-8,14,16,21H,9-13H2.
What are the key properties of 3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one?
3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one has a molecular weight of 319.41 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one is sourced from PubChem (CID 172637249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).