(3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one

C17H22N2O5 — CID 110536844

IUPAC(3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCCCOc1c(OC)cc(/C=C2\CN(C)CCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-4-7-24-17-14(19(21)22)9-12(10-16(17)23-3)8-13-11-18(2)6-5-15(13)20/h8-10H,4-7,11H2,1-3H3/b13-8+
InChIKeyIHMCVBVBAIFOES-MDWZMJQESA-N
MW334.37 g/mol
LogP2.68
Rot. Bonds6

About (3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one

(3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 110536844) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID110536844
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCCCOc1c(OC)cc(/C=C2\CN(C)CCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-4-7-24-17-14(19(21)22)9-12(10-16(17)23-3)8-13-11-18(2)6-5-15(13)20/h8-10H,4-7,11H2,1-3H3/b13-8+
InChIKeyIHMCVBVBAIFOES-MDWZMJQESA-N
XLogP2.68
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110534024
(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110537750
(3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110532280
(2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57398745
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
(2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535125
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 5163998
(3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 110532707
1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5076741
(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110532361

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one (CID 110536844) is (3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one is CCCOc1c(OC)cc(/C=C2\CN(C)CCC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is IHMCVBVBAIFOES-MDWZMJQESA-N. The full InChI is InChI=1S/C17H22N2O5/c1-4-7-24-17-14(19(21)22)9-12(10-16(17)23-3)8-13-11-18(2)6-5-15(13)20/h8-10H,4-7,11H2,1-3H3/b13-8+.
What are the key properties of (3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one?
(3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 334.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 110536844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).