4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one

C14H18N2O3 — CID 136805947

IUPAC4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one
SMILESCC(=O)C=C(C)NCC/N=C/c1ccc(O)cc1O
InChIInChI=1S/C14H18N2O3/c1-10(7-11(2)17)16-6-5-15-9-12-3-4-13(18)8-14(12)19/h3-4,7-9,16,18-19H,5-6H2,1-2H3/b10-7?,15-9+
InChIKeyAYQDEXWBIVSBPN-ZNSGMGABSA-N
MW262.31 g/mol
LogP1.60
Rot. Bonds6

About 4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one

4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one (PubChem CID 136805947) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one.

Molecular Properties

Compound Name4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one
PubChem CID136805947
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one
SMILESCC(=O)C=C(C)NCC/N=C/c1ccc(O)cc1O
InChIInChI=1S/C14H18N2O3/c1-10(7-11(2)17)16-6-5-15-9-12-3-4-13(18)8-14(12)19/h3-4,7-9,16,18-19H,5-6H2,1-2H3/b10-7?,15-9+
InChIKeyAYQDEXWBIVSBPN-ZNSGMGABSA-N
XLogP1.60
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one
CID 177490098
4-(octadecyliminomethyl)benzene-1,3-diol
CID 135714970
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanediamide
CID 135648812
acetic acid;2-[2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]ethyliminomethyl]-5-methoxyphenol;manganese
CID 135509459
4-(methyliminomethyl)benzene-1,3-diol
CID 136600311
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 135576680
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide
CID 135458919
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-methylbut-2-enamide
CID 4531910
3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid
CID 135800105
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-ethylphenyl)acetamide
CID 137168015
4-[(E)-hydroxyiminomethyl]benzene-1,3-diol
CID 135408746
[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 136700894

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one?
The IUPAC name of 4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one (CID 136805947) is 4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one.
What is the SMILES notation for 4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one?
The canonical SMILES for 4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one is CC(=O)C=C(C)NCC/N=C/c1ccc(O)cc1O.
What is the InChIKey of 4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one?
The InChIKey is AYQDEXWBIVSBPN-ZNSGMGABSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(7-11(2)17)16-6-5-15-9-12-3-4-13(18)8-14(12)19/h3-4,7-9,16,18-19H,5-6H2,1-2H3/b10-7?,15-9+.
What are the key properties of 4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one?
4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-dihydroxyphenyl)methylideneamino]ethylamino]pent-3-en-2-one is sourced from PubChem (CID 136805947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).