(3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one

C16H20BrNO2 — CID 110536626

IUPAC(3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2cc(Br)ccc2OC)C1
InChIInChI=1S/C16H20BrNO2/c1-3-7-18-8-6-15(19)13(11-18)9-12-10-14(17)4-5-16(12)20-2/h4-5,9-10H,3,6-8,11H2,1-2H3/b13-9+
InChIKeyHKQZQEIPZJCZSL-UKTHLTGXSA-N
MW338.25 g/mol
LogP3.53
Rot. Bonds4

About (3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one

(3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one (PubChem CID 110536626) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is (3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one
PubChem CID110536626
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name(3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2cc(Br)ccc2OC)C1
InChIInChI=1S/C16H20BrNO2/c1-3-7-18-8-6-15(19)13(11-18)9-12-10-14(17)4-5-16(12)20-2/h4-5,9-10H,3,6-8,11H2,1-2H3/b13-9+
InChIKeyHKQZQEIPZJCZSL-UKTHLTGXSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110532361
(3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one
CID 110538213
(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110537750
(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one
CID 110540554
(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537029
(3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one
CID 110539265
(3E)-3-[(2,6-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 110538697
(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one
CID 2442669
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 92952437
3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one
CID 3496594
3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 1067759
(3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
CID 110538571

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one?
The IUPAC name of (3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one (CID 110536626) is (3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one is CCCN1CCC(=O)/C(=C/c2cc(Br)ccc2OC)C1.
What is the InChIKey of (3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one?
The InChIKey is HKQZQEIPZJCZSL-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-3-7-18-8-6-15(19)13(11-18)9-12-10-14(17)4-5-16(12)20-2/h4-5,9-10H,3,6-8,11H2,1-2H3/b13-9+.
What are the key properties of (3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one?
(3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one has a molecular weight of 338.25 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 110536626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).