[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone

C23H24N2O3 — CID 71188810

IUPAC[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccc(O)c(O)c3)CC2)c2ccccc12
InChIInChI=1S/C23H24N2O3/c1-16-6-8-20(19-5-3-2-4-18(16)19)23(28)25-12-10-24(11-13-25)15-17-7-9-21(26)22(27)14-17/h2-9,14,26-27H,10-13,15H2,1H3
InChIKeyUBSMDPGOUKFFPM-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.52
Rot. Bonds3

About [4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone

[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone (PubChem CID 71188810) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is [4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone.

Molecular Properties

Compound Name[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone
PubChem CID71188810
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccc(O)c(O)c3)CC2)c2ccccc12
InChIInChI=1S/C23H24N2O3/c1-16-6-8-20(19-5-3-2-4-18(16)19)23(28)25-12-10-24(11-13-25)15-17-7-9-21(26)22(27)14-17/h2-9,14,26-27H,10-13,15H2,1H3
InChIKeyUBSMDPGOUKFFPM-UHFFFAOYSA-N
XLogP3.52
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol
CID 10381970
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
(2-chlorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399284
(1-methoxynaphthalen-2-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 14676158
4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,2-diol
CID 118737764
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640078
3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 35254536
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 30469431
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 19323261
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone?
The IUPAC name of [4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone (CID 71188810) is [4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone.
What is the SMILES notation for [4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone?
The canonical SMILES for [4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone is Cc1ccc(C(=O)N2CCN(Cc3ccc(O)c(O)c3)CC2)c2ccccc12.
What is the InChIKey of [4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone?
The InChIKey is UBSMDPGOUKFFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-16-6-8-20(19-5-3-2-4-18(16)19)23(28)25-12-10-24(11-13-25)15-17-7-9-21(26)22(27)14-17/h2-9,14,26-27H,10-13,15H2,1H3.
What are the key properties of [4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone?
[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone has a molecular weight of 376.46 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone is sourced from PubChem (CID 71188810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).