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

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 Name4-[[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 CID144721651
Molecular FormulaC33H53ClN8O2S
Molecular Weight661.36 g/mol
Exact Mass660.37
IUPAC Name4-[[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
XLogP6.44
TPSA147.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.36
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).