4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide;ethane;N-ethanimidoyl-N-methylethanimidamide
C33H53ClN8O2S — CID 144721651
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide;ethane;N-ethanimidoyl-N-methylethanimidamide
SMILESCC.[H]/N=C(\C)N(C)/C(C)=N/[H].[H]/N=c1\cc(OCC2(C)CCN(C(C)c3cc(C)cc(Cl)c3)CC2)c(C2CC2)cn1/C(N)=N/S(C)=O
InChIInChI=1S/C26H36ClN5O2S.C5H11N3.C2H6/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;1-4(6)8(3)5(2)7;1-2/h11-15,18-19,28H,5-10,16H2,1-4H3,(H2,29,30);6-7H,1-3H3;1-2H3/b28-24+;6-4+,7-5+;
InChIKeySUAMTEFAUHFVQK-AQPKIYAHSA-N
MW661.36 g/mol
LogP6.44
Rot. Bonds7
About 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide;ethane;N-ethanimidoyl-N-methylethanimidamide
4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide;ethane;N-ethanimidoyl-N-methylethanimidamide (PubChem CID 144721651) has the molecular formula C33H53ClN8O2S and a molecular weight of 661.36 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;ethane;N-ethanimidoyl-N-methylethanimidamide.
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;ethane;N-ethanimidoyl-N-methylethanimidamide |
|---|---|
| PubChem CID | 144721651 |
| Molecular Formula | C33H53ClN8O2S |
| Molecular Weight | 661.36 g/mol |
| Exact Mass | 660.37 |
| IUPAC Name | 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide;ethane;N-ethanimidoyl-N-methylethanimidamide |
| SMILES | CC.[H]/N=C(\C)N(C)/C(C)=N/[H].[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.C5H11N3.C2H6/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;1-4(6)8(3)5(2)7;1-2/h11-15,18-19,28H,5-10,16H2,1-4H3,(H2,29,30);6-7H,1-3H3;1-2H3/b28-24+;6-4+,7-5+; |
| InChIKey | SUAMTEFAUHFVQK-AQPKIYAHSA-N |
| XLogP | 6.44 |
| TPSA | 147.64 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 661.36 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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;ethane;N-ethanimidoyl-N-methylethanimidamide?
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;ethane;N-ethanimidoyl-N-methylethanimidamide (CID 144721651) is 4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide;ethane;N-ethanimidoyl-N-methylethanimidamide.
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;ethane;N-ethanimidoyl-N-methylethanimidamide?
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;ethane;N-ethanimidoyl-N-methylethanimidamide is CC.[H]/N=C(\C)N(C)/C(C)=N/[H].[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;ethane;N-ethanimidoyl-N-methylethanimidamide?
The InChIKey is SUAMTEFAUHFVQK-AQPKIYAHSA-N. The full InChI is InChI=1S/C26H36ClN5O2S.C5H11N3.C2H6/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;1-4(6)8(3)5(2)7;1-2/h11-15,18-19,28H,5-10,16H2,1-4H3,(H2,29,30);6-7H,1-3H3;1-2H3/b28-24+;6-4+,7-5+;.
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;ethane;N-ethanimidoyl-N-methylethanimidamide?
4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide;ethane;N-ethanimidoyl-N-methylethanimidamide has a molecular weight of 661.36 g/mol, XLogP of 6.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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;ethane;N-ethanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 144721651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 144721651 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.