ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate

C8H17N3O2 — CID 138720480

IUPACethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(\N)CNC
InChIInChI=1S/C8H17N3O2/c1-3-13-8(12)6-11-5-7(9)4-10-2/h5,10-11H,3-4,6,9H2,1-2H3/b7-5-
InChIKeyADXPCBZHAAGRTJ-ALCCZGGFSA-N
MW187.24 g/mol
LogP-0.84
Rot. Bonds6

About ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate

ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate (PubChem CID 138720480) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate
PubChem CID138720480
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Nameethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(\N)CNC
InChIInChI=1S/C8H17N3O2/c1-3-13-8(12)6-11-5-7(9)4-10-2/h5,10-11H,3-4,6,9H2,1-2H3/b7-5-
InChIKeyADXPCBZHAAGRTJ-ALCCZGGFSA-N
XLogP-0.84
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 159702101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate (CID 138720480) is ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate is CCOC(=O)CN/C=C(\N)CNC.
What is the InChIKey of ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate?
The InChIKey is ADXPCBZHAAGRTJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-3-13-8(12)6-11-5-7(9)4-10-2/h5,10-11H,3-4,6,9H2,1-2H3/b7-5-.
What are the key properties of ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate?
ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate has a molecular weight of 187.24 g/mol, XLogP of -0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]acetate is sourced from PubChem (CID 138720480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).