2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine

C₈₅H₁₃₉ClFN₂₃O₃ — CID 158375988

About 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine

2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine (PubChem CID 158375988) has the molecular formula C₈₅H₁₃₉ClFN₂₃O₃ and a molecular weight of 1585.66 g/mol. Its IUPAC name is 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine.

Molecular Properties

• Compound Name: 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine
• PubChem CID: 158375988
• Molecular Formula: C₈₅H₁₃₉ClFN₂₃O₃
• Molecular Weight: 1585.66 g/mol
• Exact Mass: 1584.11
• IUPAC Name: 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine
• SMILES: C.CC.CC.CC.CC.CN1CCN(C2=NCCCN2)CC1.CN1CCN(c2ccccn2)CC1.CN1CCN(c2ncccn2)CC1.CN1CCOCC1.Cc1ccc(C(N)=NO)nc1.[H]/N=C(\N)c1ccc(C)c(CC=C)c1.[H]/N=C(\N)c1ccc(C)c(F)c1.[H]/N=C(\N)c1ccc(C)c(OC)c1.[H]/N=C(\N)c1ccc(C)cc1Cl
• InChI: InChI=1S/C11H14N2.C10H15N3.C9H18N4.C9H14N4.C9H12N2O.C8H9ClN2.C8H9FN2.C7H9N3O.C5H11NO.4C2H6.CH4/c1-3-4-9-7-10(11(12)13)6-5-8(9)2;1-12-6-8-13(9-7-12)10-4-2-3-5-11-10;2*1-12-5-7-13(8-6-12)9-10-3-2-4-11-9;1-6-3-4-7(9(10)11)5-8(6)12-2;1-5-2-3-6(8(10)11)7(9)4-5;1-5-2-3-6(8(10)11)4-7(5)9;1-5-2-3-6(9-4-5)7(8)10-11;1-6-2-4-7-5-3-6;4*1-2;/h3,5-7H,1,4H2,2H3,(H3,12,13);2-5H,6-9H2,1H3;2-8H2,1H3,(H,10,11);2-4H,5-8H2,1H3;3-5H,1-2H3,(H3,10,11);2*2-4H,1H3,(H3,10,11);2-4,11H,1H3,(H2,8,10);2-5H2,1H3;4*1-2H3;1H4
• InChIKey: GVEUSQLSKRYEBL-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 375.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1585.66
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine?

The IUPAC name of 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine (CID 158375988) is 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine.

What is the SMILES notation for 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine?

The canonical SMILES for 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine is C.CC.CC.CC.CC.CN1CCN(C2=NCCCN2)CC1.CN1CCN(c2ccccn2)CC1.CN1CCN(c2ncccn2)CC1.CN1CCOCC1.Cc1ccc(C(N)=NO)nc1.[H]/N=C(\N)c1ccc(C)c(CC=C)c1.[H]/N=C(\N)c1ccc(C)c(F)c1.[H]/N=C(\N)c1ccc(C)c(OC)c1.[H]/N=C(\N)c1ccc(C)cc1Cl.

What is the InChIKey of 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine?

The InChIKey is GVEUSQLSKRYEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C10H15N3.C9H18N4.C9H14N4.C9H12N2O.C8H9ClN2.C8H9FN2.C7H9N3O.C5H11NO.4C2H6.CH4/c1-3-4-9-7-10(11(12)13)6-5-8(9)2;1-12-6-8-13(9-7-12)10-4-2-3-5-11-10;2*1-12-5-7-13(8-6-12)9-10-3-2-4-11-9;1-6-3-4-7(9(10)11)5-8(6)12-2;1-5-2-3-6(8(10)11)7(9)4-5;1-5-2-3-6(8(10)11)4-7(5)9;1-5-2-3-6(9-4-5)7(8)10-11;1-6-2-4-7-5-3-6;4*1-2;/h3,5-7H,1,4H2,2H3,(H3,12,13);2-5H,6-9H2,1H3;2-8H2,1H3,(H,10,11);2-4H,5-8H2,1H3;3-5H,1-2H3,(H3,10,11);2*2-4H,1H3,(H3,10,11);2-4,11H,1H3,(H2,8,10);2-5H2,1H3;4*1-2H3;1H4.

What are the key properties of 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine?

2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine has a molecular weight of 1585.66 g/mol, XLogP of 12.46, 10 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 158375988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158375988 — identifiers, structure, computed properties (public domain)

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