2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate

C17H32N4O3S2 — CID 155934069

IUPAC2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
SMILESCCSCCN(CCSCC)Cc1cn(C(=O)OCCOCCN)cn1
InChIInChI=1S/C17H32N4O3S2/c1-3-25-11-6-20(7-12-26-4-2)13-16-14-21(15-19-16)17(22)24-10-9-23-8-5-18/h14-15H,3-13,18H2,1-2H3
InChIKeyUBJIYPUHQJCOBN-UHFFFAOYSA-N
MW404.60 g/mol
LogP2.15
Rot. Bonds15

About 2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate

2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate (PubChem CID 155934069) has the molecular formula C17H32N4O3S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
PubChem CID155934069
Molecular FormulaC17H32N4O3S2
Molecular Weight404.60 g/mol
Exact Mass404.19
IUPAC Name2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
SMILESCCSCCN(CCSCC)Cc1cn(C(=O)OCCOCCN)cn1
InChIInChI=1S/C17H32N4O3S2/c1-3-25-11-6-20(7-12-26-4-2)13-16-14-21(15-19-16)17(22)24-10-9-23-8-5-18/h14-15H,3-13,18H2,1-2H3
InChIKeyUBJIYPUHQJCOBN-UHFFFAOYSA-N
XLogP2.15
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
CID 155934068
Ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
CID 155934072
2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate
CID 142842175
Ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate
CID 143754928
Amino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
CID 169177918
Methyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
CID 170206107
4-[[5-[(2-methoxyethylamino)methyl]imidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106384025
2-methoxy-N-[[1-(2-methylsulfanylethyl)imidazol-4-yl]methyl]ethanamine
CID 106720343
N-[[1-(3-ethylsulfanylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720399
N-[[1-(2-ethylsulfanylethyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720625
tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate
CID 107256905
tert-butyl N-(2-methoxyethyl)-N-[2-[(3-propan-2-ylimidazol-4-yl)methylamino]ethyl]carbamate
CID 113937567

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The IUPAC name of 2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate (CID 155934069) is 2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate.
What is the SMILES notation for 2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The canonical SMILES for 2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate is CCSCCN(CCSCC)Cc1cn(C(=O)OCCOCCN)cn1.
What is the InChIKey of 2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The InChIKey is UBJIYPUHQJCOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3S2/c1-3-25-11-6-20(7-12-26-4-2)13-16-14-21(15-19-16)17(22)24-10-9-23-8-5-18/h14-15H,3-13,18H2,1-2H3.
What are the key properties of 2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate has a molecular weight of 404.60 g/mol, XLogP of 2.15, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate is sourced from PubChem (CID 155934069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).