(Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one

C10H18N2O — CID 129215903

IUPAC(Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one
SMILESC/C=C\C(=C/N(CC)CN)C(C)=O
InChIInChI=1S/C10H18N2O/c1-4-6-10(9(3)13)7-12(5-2)8-11/h4,6-7H,5,8,11H2,1-3H3/b6-4-,10-7+
InChIKeyQFQNBDKVIYKOEL-BSAFSDHNSA-N
MW182.27 g/mol
LogP1.27
Rot. Bonds5

About (Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one

(Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one (PubChem CID 129215903) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is (Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one.

Molecular Properties

Compound Name(Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one
PubChem CID129215903
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name(Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one
SMILESC/C=C\C(=C/N(CC)CN)C(C)=O
InChIInChI=1S/C10H18N2O/c1-4-6-10(9(3)13)7-12(5-2)8-11/h4,6-7H,5,8,11H2,1-3H3/b6-4-,10-7+
InChIKeyQFQNBDKVIYKOEL-BSAFSDHNSA-N
XLogP1.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z,3E)-3-(methylaminomethylidene)hex-4-en-2-one
CID 174339703
2-(diethylaminomethylidene)but-3-enamide
CID 54506794
(Z)-N-ethyl-N-methylbut-2-enamide
CID 90437080
(E)-N-ethyl-N-methylbut-2-enamide
CID 88882032
(Z)-1-aminopent-3-en-2-one
CID 143495154
ethyl (E)-but-2-enoate;methanamine
CID 88817268
3-ethylidenehept-4-en-2-one
CID 123873548
(2E)-N-ethyl-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 129043675
3-amino-N,N-diethyl-2-methylprop-2-enamide
CID 173332557
(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
CID 14178880
(Z)-1-aminopent-3-en-2-one;ethane
CID 143495153
acetic acid;N,N-diethylformamide
CID 172752961

Frequently Asked Questions

What is the IUPAC name of (Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one?
The IUPAC name of (Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one (CID 129215903) is (Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one.
What is the SMILES notation for (Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one?
The canonical SMILES for (Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one is C/C=C\C(=C/N(CC)CN)C(C)=O.
What is the InChIKey of (Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one?
The InChIKey is QFQNBDKVIYKOEL-BSAFSDHNSA-N. The full InChI is InChI=1S/C10H18N2O/c1-4-6-10(9(3)13)7-12(5-2)8-11/h4,6-7H,5,8,11H2,1-3H3/b6-4-,10-7+.
What are the key properties of (Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one?
(Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one has a molecular weight of 182.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-3-[[aminomethyl(ethyl)amino]methylidene]hex-4-en-2-one is sourced from PubChem (CID 129215903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).