ethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate

C16H32N6O6 — CID 171097444

IUPACethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/COCCO/C(N)=C/N(N)CC(=O)OCC)NNC
InChIInChI=1S/C16H32N6O6/c1-4-26-15(23)9-20-8-13(21-19-3)12-25-6-7-28-14(17)10-22(18)11-16(24)27-5-2/h8,10,19-21H,4-7,9,11-12,17-18H2,1-3H3/b13-8-,14-10+
InChIKeyXTZZIKBLPIQJED-BXIAMOKOSA-N
MW404.47 g/mol
LogP-1.77
Rot. Bonds16

About ethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate

ethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate (PubChem CID 171097444) has the molecular formula C16H32N6O6 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate
PubChem CID171097444
Molecular FormulaC16H32N6O6
Molecular Weight404.47 g/mol
Exact Mass404.24
IUPAC Nameethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/COCCO/C(N)=C/N(N)CC(=O)OCC)NNC
InChIInChI=1S/C16H32N6O6/c1-4-26-15(23)9-20-8-13(21-19-3)12-25-6-7-28-14(17)10-22(18)11-16(24)27-5-2/h8,10,19-21H,4-7,9,11-12,17-18H2,1-3H3/b13-8-,14-10+
InChIKeyXTZZIKBLPIQJED-BXIAMOKOSA-N
XLogP-1.77
TPSA162.43 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 5-1.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate
CID 138720480
ethyl 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]acetate
CID 22471885
ethyl 2-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]acetate
CID 102349258
ethyl 2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91696590
CID 172843337
CID 172843337
ethyl 2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]acetate
CID 20553419
ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate
CID 15721838
ethyl 2-[(2-amino-2-oxoethoxy)amino]acetate
CID 112673717
ethyl 2-[2-(2-butoxyethoxy)ethoxy]acetate
CID 14298877
ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate
CID 15721839
1-[amino-[(Z)-2-amino-3-propoxyprop-1-enyl]amino]propan-2-one
CID 142369657
ethane;ethyl 2-(dimethylamino)acetate
CID 170607054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate (CID 171097444) is ethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate is CCOC(=O)CN/C=C(/COCCO/C(N)=C/N(N)CC(=O)OCC)NNC.
What is the InChIKey of ethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate?
The InChIKey is XTZZIKBLPIQJED-BXIAMOKOSA-N. The full InChI is InChI=1S/C16H32N6O6/c1-4-26-15(23)9-20-8-13(21-19-3)12-25-6-7-28-14(17)10-22(18)11-16(24)27-5-2/h8,10,19-21H,4-7,9,11-12,17-18H2,1-3H3/b13-8-,14-10+.
What are the key properties of ethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate?
ethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate has a molecular weight of 404.47 g/mol, XLogP of -1.77, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-3-[2-[(E)-1-amino-2-[amino-(2-ethoxy-2-oxoethyl)amino]ethenoxy]ethoxy]-2-(2-methylhydrazinyl)prop-1-enyl]amino]acetate is sourced from PubChem (CID 171097444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).