[2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane

C37H49N5O — CID 142349201

About [2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane

[2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane (PubChem CID 142349201) has the molecular formula C37H49N5O and a molecular weight of 579.83 g/mol. Its IUPAC name is [2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane.

Molecular Properties

• Compound Name: [2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane
• PubChem CID: 142349201
• Molecular Formula: C37H49N5O
• Molecular Weight: 579.83 g/mol
• Exact Mass: 579.39
• IUPAC Name: [2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane
• SMILES: C.C.C=C(C)c1cccnc1N1CCN(C(=O)c2cc(CN3CCN(c4ccccc4C#CC)CC3)c(C)cc2C)CC1
• InChI: InChI=1S/C35H41N5O.2CH4/c1-6-10-29-11-7-8-13-33(29)38-17-15-37(16-18-38)25-30-24-32(28(5)23-27(30)4)35(41)40-21-19-39(20-22-40)34-31(26(2)3)12-9-14-36-34;;/h7-9,11-14,23-24H,2,15-22,25H2,1,3-5H3;2*1H4
• InChIKey: UKVQNTAZZBZEGA-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 42.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.83
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane?

The IUPAC name of [2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane (CID 142349201) is [2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane.

What is the SMILES notation for [2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane?

The canonical SMILES for [2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane is C.C.C=C(C)c1cccnc1N1CCN(C(=O)c2cc(CN3CCN(c4ccccc4C#CC)CC3)c(C)cc2C)CC1.

What is the InChIKey of [2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane?

The InChIKey is UKVQNTAZZBZEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O.2CH4/c1-6-10-29-11-7-8-13-33(29)38-17-15-37(16-18-38)25-30-24-32(28(5)23-27(30)4)35(41)40-21-19-39(20-22-40)34-31(26(2)3)12-9-14-36-34;;/h7-9,11-14,23-24H,2,15-22,25H2,1,3-5H3;2*1H4.

What are the key properties of [2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane?

[2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane has a molecular weight of 579.83 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane is sourced from PubChem (CID 142349201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).