ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate

C8H16N2O2 — CID 155037528

IUPACethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)NC
InChIInChI=1S/C8H16N2O2/c1-5-12-8(11)7(9-2)6-10(3)4/h6,9H,5H2,1-4H3/b7-6-
InChIKeyVTAFHGPOEBHIPS-SREVYHEPSA-N
MW172.23 g/mol
LogP0.17
Rot. Bonds4

About ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate

ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate (PubChem CID 155037528) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate
PubChem CID155037528
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Nameethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)NC
InChIInChI=1S/C8H16N2O2/c1-5-12-8(11)7(9-2)6-10(3)4/h6,9H,5H2,1-4H3/b7-6-
InChIKeyVTAFHGPOEBHIPS-SREVYHEPSA-N
XLogP0.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate (CID 155037528) is ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate is CCOC(=O)/C(=C/N(C)C)NC.
What is the InChIKey of ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate?
The InChIKey is VTAFHGPOEBHIPS-SREVYHEPSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-5-12-8(11)7(9-2)6-10(3)4/h6,9H,5H2,1-4H3/b7-6-.
What are the key properties of ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate?
ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate has a molecular weight of 172.23 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoate is sourced from PubChem (CID 155037528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).