4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide

C26H36ClN5O2S — CID 144721652

About 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide

4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide (PubChem CID 144721652) has the molecular formula C26H36ClN5O2S and a molecular weight of 518.13 g/mol. Its IUPAC name is 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
• PubChem CID: 144721652
• Molecular Formula: C26H36ClN5O2S
• Molecular Weight: 518.13 g/mol
• Exact Mass: 517.23
• IUPAC Name: 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
• SMILES: [H]/N=c1\cc(OCC2(C)CCN(C(C)c3cc(C)cc(Cl)c3)CC2)c(C2CC2)cn1/C(N)=N/S(C)=O
• InChI: InChI=1S/C26H36ClN5O2S/c1-17-11-20(13-21(27)12-17)18(2)31-9-7-26(3,8-10-31)16-34-23-14-24(28)32(25(29)30-35(4)33)15-22(23)19-5-6-19/h11-15,18-19,28H,5-10,16H2,1-4H3,(H2,29,30)/b28-24+
• InChIKey: NDMRYMJRXDLWQJ-ZZIIXHQDSA-N
• XLogP: 4.51
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.13
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?

The IUPAC name of 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide (CID 144721652) is 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide.

What is the SMILES notation for 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?

The canonical SMILES for 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide is [H]/N=c1\cc(OCC2(C)CCN(C(C)c3cc(C)cc(Cl)c3)CC2)c(C2CC2)cn1/C(N)=N/S(C)=O.

What is the InChIKey of 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?

The InChIKey is NDMRYMJRXDLWQJ-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H36ClN5O2S/c1-17-11-20(13-21(27)12-17)18(2)31-9-7-26(3,8-10-31)16-34-23-14-24(28)32(25(29)30-35(4)33)15-22(23)19-5-6-19/h11-15,18-19,28H,5-10,16H2,1-4H3,(H2,29,30)/b28-24+.

What are the key properties of 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?

4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide has a molecular weight of 518.13 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide is sourced from PubChem (CID 144721652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).