1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one

C20H30N2O3 — CID 91267999

IUPAC1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(O)(O)c2cccc3c2CCCC3)CC1
InChIInChI=1S/C20H30N2O3/c1-15(2)14-19(23)21-10-12-22(13-11-21)20(24,25)18-9-5-7-16-6-3-4-8-17(16)18/h5,7,9,15,24-25H,3-4,6,8,10-14H2,1-2H3
InChIKeyRRCBQLCEJDMAIK-UHFFFAOYSA-N
MW346.47 g/mol
LogP1.85
Rot. Bonds4

About 1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 91267999) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID91267999
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(O)(O)c2cccc3c2CCCC3)CC1
InChIInChI=1S/C20H30N2O3/c1-15(2)14-19(23)21-10-12-22(13-11-21)20(24,25)18-9-5-7-16-6-3-4-8-17(16)18/h5,7,9,15,24-25H,3-4,6,8,10-14H2,1-2H3
InChIKeyRRCBQLCEJDMAIK-UHFFFAOYSA-N
XLogP1.85
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one (CID 91267999) is 1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(C(O)(O)c2cccc3c2CCCC3)CC1.
What is the InChIKey of 1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is RRCBQLCEJDMAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(2)14-19(23)21-10-12-22(13-11-21)20(24,25)18-9-5-7-16-6-3-4-8-17(16)18/h5,7,9,15,24-25H,3-4,6,8,10-14H2,1-2H3.
What are the key properties of 1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 346.47 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[dihydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 91267999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).