[4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone

C21H28N4O — CID 109203100

IUPAC[4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc(NCC(C)C)ccn3)CC2)c1
InChIInChI=1S/C21H28N4O/c1-16(2)15-23-18-7-8-22-20(14-18)21(26)25-11-9-24(10-12-25)19-6-4-5-17(3)13-19/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,22,23)
InChIKeyPAJQTQVQOPSEJV-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.42
Rot. Bonds5

About [4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone

[4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone (PubChem CID 109203100) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is [4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone
PubChem CID109203100
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name[4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc(NCC(C)C)ccn3)CC2)c1
InChIInChI=1S/C21H28N4O/c1-16(2)15-23-18-7-8-22-20(14-18)21(26)25-11-9-24(10-12-25)19-6-4-5-17(3)13-19/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,22,23)
InChIKeyPAJQTQVQOPSEJV-UHFFFAOYSA-N
XLogP3.42
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methylpropylamino)-2-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109203088
[4-(3-methylphenyl)piperazin-1-yl]-[4-(prop-2-enylamino)-2-pyridinyl]methanone
CID 109202330
[4-(3-methylphenyl)piperazin-1-yl]-[4-(pentylamino)-2-pyridinyl]methanone
CID 109216019
[4-(furan-2-ylmethylamino)-2-pyridinyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109209484
[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109320855
[4-(3-methylphenyl)piperazin-1-yl]-[2-(2-methylpropylamino)pyrimidin-5-yl]methanone
CID 109248684
[4-(2-methylpropylamino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109203044
4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile
CID 109216036
[6-(3-methylbutylamino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109352932
[4-[4-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109205119
[4-(3-methylbutylamino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109216294
[4-[(3-methylphenyl)methylamino]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208062

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone?
The IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone (CID 109203100) is [4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone.
What is the SMILES notation for [4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone?
The canonical SMILES for [4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone is Cc1cccc(N2CCN(C(=O)c3cc(NCC(C)C)ccn3)CC2)c1.
What is the InChIKey of [4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone?
The InChIKey is PAJQTQVQOPSEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16(2)15-23-18-7-8-22-20(14-18)21(26)25-11-9-24(10-12-25)19-6-4-5-17(3)13-19/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,22,23).
What are the key properties of [4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone?
[4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone has a molecular weight of 352.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone is sourced from PubChem (CID 109203100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).