1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione

C17H23ClN2O2 — CID 119436666

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione
SMILESCC(N)C1CCCCN1C(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O2/c1-12(19)15-4-2-3-11-20(15)17(22)10-9-16(21)13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11,19H2,1H3
InChIKeyFQYNWJOQNUFOLP-UHFFFAOYSA-N
MW322.84 g/mol
LogP3.03
Rot. Bonds5

About 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione

1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione (PubChem CID 119436666) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione
PubChem CID119436666
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione
SMILESCC(N)C1CCCCN1C(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O2/c1-12(19)15-4-2-3-11-20(15)17(22)10-9-16(21)13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11,19H2,1H3
InChIKeyFQYNWJOQNUFOLP-UHFFFAOYSA-N
XLogP3.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione (CID 119436666) is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione is CC(N)C1CCCCN1C(=O)CCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione?
The InChIKey is FQYNWJOQNUFOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-12(19)15-4-2-3-11-20(15)17(22)10-9-16(21)13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11,19H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione?
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione has a molecular weight of 322.84 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione is sourced from PubChem (CID 119436666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).