(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone

C22H30N4O — CID 50922681

IUPAC(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone
SMILESCC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)
InChIKeyDYTOQURYRYYNOR-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.50
Rot. Bonds7

About (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone

(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone (PubChem CID 50922681) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone
PubChem CID50922681
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone
SMILESCC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)
InChIKeyDYTOQURYRYYNOR-UHFFFAOYSA-N
XLogP3.50
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone (CID 50922681) is (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone is CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone?
The InChIKey is DYTOQURYRYYNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24).
What are the key properties of (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone?
(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone has a molecular weight of 366.51 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 50922681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).