2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide

C35H55N5O3S — CID 144565091

IUPAC2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide
SMILESC=Nc1ccc(C(=O)OCC(CC)CC)cc1SC.CCCCC(CC)CN(CC)c1cc(NC(C)=O)c(/N=N/C)cc1C
InChIInChI=1S/C20H34N4O.C15H21NO2S/c1-7-10-11-17(8-2)14-24(9-3)20-13-18(22-16(5)25)19(23-21-6)12-15(20)4;1-5-11(6-2)10-18-15(17)12-7-8-13(16-3)14(9-12)19-4/h12-13,17H,7-11,14H2,1-6H3,(H,22,25);7-9,11H,3,5-6,10H2,1-2,4H3/b23-21+;
InChIKeyLEOJJYQGFUYTGL-FKWCIMQXSA-N
MW625.92 g/mol
LogP10.04
Rot. Bonds17

About 2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide

2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide (PubChem CID 144565091) has the molecular formula C35H55N5O3S and a molecular weight of 625.92 g/mol. Its IUPAC name is 2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide.

Molecular Properties

Compound Name2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide
PubChem CID144565091
Molecular FormulaC35H55N5O3S
Molecular Weight625.92 g/mol
Exact Mass625.40
IUPAC Name2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide
SMILESC=Nc1ccc(C(=O)OCC(CC)CC)cc1SC.CCCCC(CC)CN(CC)c1cc(NC(C)=O)c(/N=N/C)cc1C
InChIInChI=1S/C20H34N4O.C15H21NO2S/c1-7-10-11-17(8-2)14-24(9-3)20-13-18(22-16(5)25)19(23-21-6)12-15(20)4;1-5-11(6-2)10-18-15(17)12-7-8-13(16-3)14(9-12)19-4/h12-13,17H,7-11,14H2,1-6H3,(H,22,25);7-9,11H,3,5-6,10H2,1-2,4H3/b23-21+;
InChIKeyLEOJJYQGFUYTGL-FKWCIMQXSA-N
XLogP10.04
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.92
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate
CID 90068663
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate
CID 144635586
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide
CID 118218124
2-ethylhexyl 4-formylbenzoate
CID 138566584
2-ethylhexyl 4-fluorobenzoate
CID 579252
2-ethylhexyl 3-amino-4-fluorobenzoate
CID 63446973
2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate
CID 162345195
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
2-ethylhexyl 2-(diethylamino)benzoate
CID 68841644

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide?
The IUPAC name of 2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide (CID 144565091) is 2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide.
What is the SMILES notation for 2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide?
The canonical SMILES for 2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide is C=Nc1ccc(C(=O)OCC(CC)CC)cc1SC.CCCCC(CC)CN(CC)c1cc(NC(C)=O)c(/N=N/C)cc1C.
What is the InChIKey of 2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide?
The InChIKey is LEOJJYQGFUYTGL-FKWCIMQXSA-N. The full InChI is InChI=1S/C20H34N4O.C15H21NO2S/c1-7-10-11-17(8-2)14-24(9-3)20-13-18(22-16(5)25)19(23-21-6)12-15(20)4;1-5-11(6-2)10-18-15(17)12-7-8-13(16-3)14(9-12)19-4/h12-13,17H,7-11,14H2,1-6H3,(H,22,25);7-9,11H,3,5-6,10H2,1-2,4H3/b23-21+;.
What are the key properties of 2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide?
2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide has a molecular weight of 625.92 g/mol, XLogP of 10.04, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide is sourced from PubChem (CID 144565091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).