N,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane

C31H42Cl2FN5O2 — CID 144688196

IUPACN,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane
SMILESCC.CCC.Cc1ccc(C)c(F)c1.N/N=C(/CN1C(=O)COC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1)NN
InChIInChI=1S/C18H19Cl2N5O2.C8H9F.C3H8.C2H6/c19-13-5-1-11(2-6-13)17-18(12-3-7-14(20)8-4-12)27-10-16(26)25(17)9-15(23-21)24-22;1-6-3-4-7(2)8(9)5-6;1-3-2;1-2/h1-8,17-18H,9-10,21-22H2,(H,23,24);3-5H,1-2H3;3H2,1-2H3;1-2H3
InChIKeyFMOHJEFLCBHLIY-UHFFFAOYSA-N
MW606.61 g/mol
LogP7.26
Rot. Bonds4

About N,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane

N,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane (PubChem CID 144688196) has the molecular formula C31H42Cl2FN5O2 and a molecular weight of 606.61 g/mol. Its IUPAC name is N,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane.

Molecular Properties

Compound NameN,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane
PubChem CID144688196
Molecular FormulaC31H42Cl2FN5O2
Molecular Weight606.61 g/mol
Exact Mass605.27
IUPAC NameN,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane
SMILESCC.CCC.Cc1ccc(C)c(F)c1.N/N=C(/CN1C(=O)COC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1)NN
InChIInChI=1S/C18H19Cl2N5O2.C8H9F.C3H8.C2H6/c19-13-5-1-11(2-6-13)17-18(12-3-7-14(20)8-4-12)27-10-16(26)25(17)9-15(23-21)24-22;1-6-3-4-7(2)8(9)5-6;1-3-2;1-2/h1-8,17-18H,9-10,21-22H2,(H,23,24);3-5H,1-2H3;3H2,1-2H3;1-2H3
InChIKeyFMOHJEFLCBHLIY-UHFFFAOYSA-N
XLogP7.26
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane?
The IUPAC name of N,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane (CID 144688196) is N,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane.
What is the SMILES notation for N,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane?
The canonical SMILES for N,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane is CC.CCC.Cc1ccc(C)c(F)c1.N/N=C(/CN1C(=O)COC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1)NN.
What is the InChIKey of N,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane?
The InChIKey is FMOHJEFLCBHLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O2.C8H9F.C3H8.C2H6/c19-13-5-1-11(2-6-13)17-18(12-3-7-14(20)8-4-12)27-10-16(26)25(17)9-15(23-21)24-22;1-6-3-4-7(2)8(9)5-6;1-3-2;1-2/h1-8,17-18H,9-10,21-22H2,(H,23,24);3-5H,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of N,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane?
N,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane has a molecular weight of 606.61 g/mol, XLogP of 7.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]ethanimidamide;ethane;2-fluoro-1,4-dimethylbenzene;propane is sourced from PubChem (CID 144688196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).