(3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one

C19H28N2O — CID 110538571

IUPAC(3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2ccc(N(CC)CC)cc2)C1
InChIInChI=1S/C19H28N2O/c1-4-12-20-13-11-19(22)17(15-20)14-16-7-9-18(10-8-16)21(5-2)6-3/h7-10,14H,4-6,11-13,15H2,1-3H3/b17-14+
InChIKeyKAQDBPYTYVYASS-SAPNQHFASA-N
MW300.45 g/mol
LogP3.60
Rot. Bonds6

About (3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one

(3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one (PubChem CID 110538571) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is (3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
PubChem CID110538571
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name(3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2ccc(N(CC)CC)cc2)C1
InChIInChI=1S/C19H28N2O/c1-4-12-20-13-11-19(22)17(15-20)14-16-7-9-18(10-8-16)21(5-2)6-3/h7-10,14H,4-6,11-13,15H2,1-3H3/b17-14+
InChIKeyKAQDBPYTYVYASS-SAPNQHFASA-N
XLogP3.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
CID 54488176
(3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one
CID 110539265
(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one
CID 110540554
(3Z,5Z)-3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-methylpiperidin-4-one
CID 2327710
2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one
CID 3385046
(3E)-3-[(2,6-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 110538697
(3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one
CID 110538213
(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
CID 2304864
(2Z,5Z)-2-[[4-(diethylamino)phenyl]methylidene]-5-[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
CID 20653368
(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110532361
(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537029
(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one
CID 110539420

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one?
The IUPAC name of (3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one (CID 110538571) is (3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for (3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one is CCCN1CCC(=O)/C(=C/c2ccc(N(CC)CC)cc2)C1.
What is the InChIKey of (3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one?
The InChIKey is KAQDBPYTYVYASS-SAPNQHFASA-N. The full InChI is InChI=1S/C19H28N2O/c1-4-12-20-13-11-19(22)17(15-20)14-16-7-9-18(10-8-16)21(5-2)6-3/h7-10,14H,4-6,11-13,15H2,1-3H3/b17-14+.
What are the key properties of (3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one?
(3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one has a molecular weight of 300.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 110538571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).