(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile

C14H17N3O2 — CID 159021108

IUPAC(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C/c1ccc(N(C)CCON)cc1
InChIInChI=1S/C14H17N3O2/c1-11(18)13(10-15)9-12-3-5-14(6-4-12)17(2)7-8-19-16/h3-6,9H,7-8,16H2,1-2H3/b13-9+
InChIKeyCZOCYIQWTXOBIQ-UKTHLTGXSA-N
MW259.31 g/mol
LogP1.51
Rot. Bonds6

About (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile

(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile (PubChem CID 159021108) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile
PubChem CID159021108
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C/c1ccc(N(C)CCON)cc1
InChIInChI=1S/C14H17N3O2/c1-11(18)13(10-15)9-12-3-5-14(6-4-12)17(2)7-8-19-16/h3-6,9H,7-8,16H2,1-2H3/b13-9+
InChIKeyCZOCYIQWTXOBIQ-UKTHLTGXSA-N
XLogP1.51
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate
CID 123404577
2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile
CID 78055991
(E)-3-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]-2-cyanoprop-2-enoic acid
CID 152984155
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873134
6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 53381507
2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788
ethyl 2-cyano-3-[4-[4-[[4-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]phenyl]methyl]-N-methylanilino]phenyl]prop-2-enoate
CID 123805797
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]prop-2-enoate
CID 53246564
ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 20702930
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile (CID 159021108) is (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile is CC(=O)/C(C#N)=C/c1ccc(N(C)CCON)cc1.
What is the InChIKey of (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile?
The InChIKey is CZOCYIQWTXOBIQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11(18)13(10-15)9-12-3-5-14(6-4-12)17(2)7-8-19-16/h3-6,9H,7-8,16H2,1-2H3/b13-9+.
What are the key properties of (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile?
(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 159021108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).