(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone

C15H22N2O3 — CID 107728492

IUPAC(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C15H22N2O3/c1-3-11(2)16-6-8-17(9-7-16)15(20)12-4-5-13(18)14(19)10-12/h4-5,10-11,18-19H,3,6-9H2,1-2H3
InChIKeyDNXUQPZNHNGREL-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.65
Rot. Bonds3

About (4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone

(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone (PubChem CID 107728492) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone
PubChem CID107728492
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C15H22N2O3/c1-3-11(2)16-6-8-17(9-7-16)15(20)12-4-5-13(18)14(19)10-12/h4-5,10-11,18-19H,3,6-9H2,1-2H3
InChIKeyDNXUQPZNHNGREL-UHFFFAOYSA-N
XLogP1.65
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.65
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-butan-2-ylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 55116787
(4-butan-2-ylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 113072939
(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62773614
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 107728391
(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778016
[4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 796451
(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107729738
(2-amino-4-pyridinyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62776991
[4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729122
(4-butan-2-ylpiperazin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344300
(4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone
CID 62776003
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone?
The IUPAC name of (4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone (CID 107728492) is (4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone.
What is the SMILES notation for (4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone?
The canonical SMILES for (4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone is CCC(C)N1CCN(C(=O)c2ccc(O)c(O)c2)CC1.
What is the InChIKey of (4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone?
The InChIKey is DNXUQPZNHNGREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-11(2)16-6-8-17(9-7-16)15(20)12-4-5-13(18)14(19)10-12/h4-5,10-11,18-19H,3,6-9H2,1-2H3.
What are the key properties of (4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone?
(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone has a molecular weight of 278.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 107728492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).