2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one

C21H34N2O — CID 123893304

IUPAC2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one
SMILESCC=CC=C(C=CCC(C)=CC)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H34N2O/c1-7-9-12-19(13-10-11-18(3)8-2)22-14-16-23(17-15-22)20(24)21(4,5)6/h7-10,12-13H,11,14-17H2,1-6H3
InChIKeyXQJXTXMJNYDIAX-UHFFFAOYSA-N
MW330.52 g/mol
LogP4.55
Rot. Bonds5

About 2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one (PubChem CID 123893304) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one
PubChem CID123893304
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one
SMILESCC=CC=C(C=CCC(C)=CC)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H34N2O/c1-7-9-12-19(13-10-11-18(3)8-2)22-14-16-23(17-15-22)20(24)21(4,5)6/h7-10,12-13H,11,14-17H2,1-6H3
InChIKeyXQJXTXMJNYDIAX-UHFFFAOYSA-N
XLogP4.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one (CID 123893304) is 2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one is CC=CC=C(C=CCC(C)=CC)N1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one?
The InChIKey is XQJXTXMJNYDIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O/c1-7-9-12-19(13-10-11-18(3)8-2)22-14-16-23(17-15-22)20(24)21(4,5)6/h7-10,12-13H,11,14-17H2,1-6H3.
What are the key properties of 2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one has a molecular weight of 330.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 123893304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).