3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one

C20H32N4O — CID 46988084

IUPAC3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCN3CCCCCCC3)CC2)n1
InChIInChI=1S/C20H32N4O/c1-18-8-7-9-19(21-18)23-14-16-24(17-15-23)20(25)10-13-22-11-5-3-2-4-6-12-22/h7-9H,2-6,10-17H2,1H3
InChIKeyPPFHIJGNLGPRAK-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.69
Rot. Bonds4

About 3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one

3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one (PubChem CID 46988084) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one
PubChem CID46988084
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCN3CCCCCCC3)CC2)n1
InChIInChI=1S/C20H32N4O/c1-18-8-7-9-19(21-18)23-14-16-24(17-15-23)20(25)10-13-22-11-5-3-2-4-6-12-22/h7-9H,2-6,10-17H2,1H3
InChIKeyPPFHIJGNLGPRAK-UHFFFAOYSA-N
XLogP2.69
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one (CID 46988084) is 3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one is Cc1cccc(N2CCN(C(=O)CCN3CCCCCCC3)CC2)n1.
What is the InChIKey of 3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one?
The InChIKey is PPFHIJGNLGPRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-18-8-7-9-19(21-18)23-14-16-24(17-15-23)20(25)10-13-22-11-5-3-2-4-6-12-22/h7-9H,2-6,10-17H2,1H3.
What are the key properties of 3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one?
3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one has a molecular weight of 344.50 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-yl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46988084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).