4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane

C43H73ClN4O — CID 172589000

IUPAC4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane
SMILESC/C=N\N=C/C.CC.CCC.CCC(Cl)Cc1cc(C)nc(C2CC2)c1.CCCC(=O)c1cc(CNC(C)C2CCC2)cc(CC)c1CC
InChIInChI=1S/C21H33NO.C13H18ClN.C4H8N2.C3H8.C2H6/c1-5-9-21(23)20-13-16(12-17(6-2)19(20)7-3)14-22-15(4)18-10-8-11-18;1-3-12(14)7-10-6-9(2)15-13(8-10)11-4-5-11;1-3-5-6-4-2;1-3-2;1-2/h12-13,15,18,22H,5-11,14H2,1-4H3;6,8,11-12H,3-5,7H2,1-2H3;3-4H,1-2H3;3H2,1-2H3;1-2H3/b;;5-3-,6-4-;;
InChIKeyBPBYDLUELBULSS-GTJZRBBFSA-N
MW697.54 g/mol
LogP12.43
Rot. Bonds14

About 4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane

4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane (PubChem CID 172589000) has the molecular formula C43H73ClN4O and a molecular weight of 697.54 g/mol. Its IUPAC name is 4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane.

Molecular Properties

Compound Name4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane
PubChem CID172589000
Molecular FormulaC43H73ClN4O
Molecular Weight697.54 g/mol
Exact Mass696.55
IUPAC Name4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane
SMILESC/C=N\N=C/C.CC.CCC.CCC(Cl)Cc1cc(C)nc(C2CC2)c1.CCCC(=O)c1cc(CNC(C)C2CCC2)cc(CC)c1CC
InChIInChI=1S/C21H33NO.C13H18ClN.C4H8N2.C3H8.C2H6/c1-5-9-21(23)20-13-16(12-17(6-2)19(20)7-3)14-22-15(4)18-10-8-11-18;1-3-12(14)7-10-6-9(2)15-13(8-10)11-4-5-11;1-3-5-6-4-2;1-3-2;1-2/h12-13,15,18,22H,5-11,14H2,1-4H3;6,8,11-12H,3-5,7H2,1-2H3;3-4H,1-2H3;3H2,1-2H3;1-2H3/b;;5-3-,6-4-;;
InChIKeyBPBYDLUELBULSS-GTJZRBBFSA-N
XLogP12.43
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.54
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane?
The IUPAC name of 4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane (CID 172589000) is 4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane.
What is the SMILES notation for 4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane?
The canonical SMILES for 4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane is C/C=N\N=C/C.CC.CCC.CCC(Cl)Cc1cc(C)nc(C2CC2)c1.CCCC(=O)c1cc(CNC(C)C2CCC2)cc(CC)c1CC.
What is the InChIKey of 4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane?
The InChIKey is BPBYDLUELBULSS-GTJZRBBFSA-N. The full InChI is InChI=1S/C21H33NO.C13H18ClN.C4H8N2.C3H8.C2H6/c1-5-9-21(23)20-13-16(12-17(6-2)19(20)7-3)14-22-15(4)18-10-8-11-18;1-3-12(14)7-10-6-9(2)15-13(8-10)11-4-5-11;1-3-5-6-4-2;1-3-2;1-2/h12-13,15,18,22H,5-11,14H2,1-4H3;6,8,11-12H,3-5,7H2,1-2H3;3-4H,1-2H3;3H2,1-2H3;1-2H3/b;;5-3-,6-4-;;.
What are the key properties of 4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane?
4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane has a molecular weight of 697.54 g/mol, XLogP of 12.43, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane is sourced from PubChem (CID 172589000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).