N-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide

C35H55N3O2S — CID 139404924

IUPACN-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide
SMILESCCCCCCCCN(CSCCN(CC)CC(=O)Nc1c(C)cccc1C)CC(=O)CCc1c(C)cccc1C
InChIInChI=1S/C35H55N3O2S/c1-7-9-10-11-12-13-22-38(25-32(39)20-21-33-28(3)16-14-17-29(33)4)27-41-24-23-37(8-2)26-34(40)36-35-30(5)18-15-19-31(35)6/h14-19H,7-13,20-27H2,1-6H3,(H,36,40)
InChIKeyYJBQFPCZRKFEHL-UHFFFAOYSA-N
MW581.91 g/mol
LogP7.74
Rot. Bonds21

About N-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide

N-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide (PubChem CID 139404924) has the molecular formula C35H55N3O2S and a molecular weight of 581.91 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide
PubChem CID139404924
Molecular FormulaC35H55N3O2S
Molecular Weight581.91 g/mol
Exact Mass581.40
IUPAC NameN-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide
SMILESCCCCCCCCN(CSCCN(CC)CC(=O)Nc1c(C)cccc1C)CC(=O)CCc1c(C)cccc1C
InChIInChI=1S/C35H55N3O2S/c1-7-9-10-11-12-13-22-38(25-32(39)20-21-33-28(3)16-14-17-29(33)4)27-41-24-23-37(8-2)26-34(40)36-35-30(5)18-15-19-31(35)6/h14-19H,7-13,20-27H2,1-6H3,(H,36,40)
InChIKeyYJBQFPCZRKFEHL-UHFFFAOYSA-N
XLogP7.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.91
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-6-methylphenyl)-2-[butyl(ethyl)amino]acetamide
CID 43375741
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]ethyl nonyl carbonate
CID 130251780
bis(2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide);dihydrochloride
CID 69335483
CID 89442401
CID 89442401
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;4-tetradecylbenzenesulfonic acid
CID 155092479
N-(2,6-dimethylphenyl)-2-[ethyl(2-fluoroethyl)amino]acetamide
CID 135223290
7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 139404927
2-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]heptylamino]-N-(2,6-dimethylphenyl)acetamide
CID 155395021
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
2-[butyl-[2-(diethylamino)ethyl]amino]-N-(2-chloro-6-methylphenyl)acetamide;hydrochloride
CID 138396783
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;formic acid
CID 166652856
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-hexyl-3-(2-hydroxybenzoyl)benzoic acid
CID 174834050

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide (CID 139404924) is N-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide is CCCCCCCCN(CSCCN(CC)CC(=O)Nc1c(C)cccc1C)CC(=O)CCc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide?
The InChIKey is YJBQFPCZRKFEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N3O2S/c1-7-9-10-11-12-13-22-38(25-32(39)20-21-33-28(3)16-14-17-29(33)4)27-41-24-23-37(8-2)26-34(40)36-35-30(5)18-15-19-31(35)6/h14-19H,7-13,20-27H2,1-6H3,(H,36,40).
What are the key properties of N-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide?
N-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide has a molecular weight of 581.91 g/mol, XLogP of 7.74, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[2-[[[4-(2,6-dimethylphenyl)-2-oxobutyl]-octylamino]methylsulfanyl]ethyl-ethylamino]acetamide is sourced from PubChem (CID 139404924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).