N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine

C39H67Cl2N5O10 — CID 158428260

IUPACN-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine
SMILESClCCl.NCCN.NCCNC(=O)CO[C@H]1CC/C=C\CCC1.O=C(CO[C@H]1CC/C=C\CCC1)ON1C(=O)CCC1=O.O=C(O)CO[C@H]1CC/C=C\CCC1
InChIInChI=1S/C14H19NO5.C12H22N2O2.C10H16O3.C2H8N2.CH2Cl2/c16-12-8-9-13(17)15(12)20-14(18)10-19-11-6-4-2-1-3-5-7-11;13-8-9-14-12(15)10-16-11-6-4-2-1-3-5-7-11;11-10(12)8-13-9-6-4-2-1-3-5-7-9;3-1-2-4;2-1-3/h1-2,11H,3-10H2;1-2,11H,3-10,13H2,(H,14,15);1-2,9H,3-8H2,(H,11,12);1-4H2;1H2/b3*2-1-;;/t2*11-;9-;;/m000../s1
InChIKeyHBIFGEBZNFDBHL-XVTNGQPBSA-N
MW836.90 g/mol
LogP4.77
Rot. Bonds13

About N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine

N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine (PubChem CID 158428260) has the molecular formula C39H67Cl2N5O10 and a molecular weight of 836.90 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine
PubChem CID158428260
Molecular FormulaC39H67Cl2N5O10
Molecular Weight836.90 g/mol
Exact Mass835.43
IUPAC NameN-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine
SMILESClCCl.NCCN.NCCNC(=O)CO[C@H]1CC/C=C\CCC1.O=C(CO[C@H]1CC/C=C\CCC1)ON1C(=O)CCC1=O.O=C(O)CO[C@H]1CC/C=C\CCC1
InChIInChI=1S/C14H19NO5.C12H22N2O2.C10H16O3.C2H8N2.CH2Cl2/c16-12-8-9-13(17)15(12)20-14(18)10-19-11-6-4-2-1-3-5-7-11;13-8-9-14-12(15)10-16-11-6-4-2-1-3-5-7-11;11-10(12)8-13-9-6-4-2-1-3-5-7-9;3-1-2-4;2-1-3/h1-2,11H,3-10H2;1-2,11H,3-10,13H2,(H,14,15);1-2,9H,3-8H2,(H,11,12);1-4H2;1H2/b3*2-1-;;/t2*11-;9-;;/m000../s1
InChIKeyHBIFGEBZNFDBHL-XVTNGQPBSA-N
XLogP4.77
TPSA235.83 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.90
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine with MolForge

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Related Compounds

N-(2-aminoethyl)-2-cyclooct-4-en-1-yloxyacetamide
CID 123295112
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[(4E)-cyclooct-4-en-1-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;(2,5-dioxocyclopentyl) 2-[(4E)-cyclooct-4-en-1-yl]oxyacetate;(2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate;(1S,4E,8R)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 158721615
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 126961765
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]ethylamino]-2-oxoethoxy]acetate
CID 11092123
N-(2-aminoethyl)-2-piperidin-4-yloxyacetamide
CID 63876226
(2,5-dioxopyrrolidin-1-yl) 4-[5-(3,4-dihydro-2H-pyran-2-ylmethoxy)pentylamino]-4-oxobutanoate
CID 11257972
(2,5-dioxopyrrolidin-1-yl) 2-[(2-chloroacetyl)amino]acetate
CID 131842713
bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl] propanedioate
CID 153431412
N-(2-aminoethyl)-3-[[2-(3-methylidenecyclooctyl)oxyacetyl]amino]propanamide
CID 167269241
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate
CID 59616514
[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 129049237
4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetate
CID 159387649

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine?
The IUPAC name of N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine (CID 158428260) is N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine.
What is the SMILES notation for N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine?
The canonical SMILES for N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine is ClCCl.NCCN.NCCNC(=O)CO[C@H]1CC/C=C\CCC1.O=C(CO[C@H]1CC/C=C\CCC1)ON1C(=O)CCC1=O.O=C(O)CO[C@H]1CC/C=C\CCC1.
What is the InChIKey of N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine?
The InChIKey is HBIFGEBZNFDBHL-XVTNGQPBSA-N. The full InChI is InChI=1S/C14H19NO5.C12H22N2O2.C10H16O3.C2H8N2.CH2Cl2/c16-12-8-9-13(17)15(12)20-14(18)10-19-11-6-4-2-1-3-5-7-11;13-8-9-14-12(15)10-16-11-6-4-2-1-3-5-7-11;11-10(12)8-13-9-6-4-2-1-3-5-7-9;3-1-2-4;2-1-3/h1-2,11H,3-10H2;1-2,11H,3-10,13H2,(H,14,15);1-2,9H,3-8H2,(H,11,12);1-4H2;1H2/b3*2-1-;;/t2*11-;9-;;/m000../s1.
What are the key properties of N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine?
N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine has a molecular weight of 836.90 g/mol, XLogP of 4.77, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetamide;2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetate;ethane-1,2-diamine is sourced from PubChem (CID 158428260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).