(E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide

C21H32BrNO — CID 54604563

IUPAC(E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide
SMILESBr.CCCCCC(CN1CCCCC1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H31NO.BrH/c1-2-3-6-13-20(18-22-16-9-5-10-17-22)21(23)15-14-19-11-7-4-8-12-19;/h4,7-8,11-12,14-15,20H,2-3,5-6,9-10,13,16-18H2,1H3;1H/b15-14+;
InChIKeyXOHMLDCDIPBPFL-WPDLWGESSA-N
MW394.40 g/mol
LogP5.53
Rot. Bonds9

About (E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide

(E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide (PubChem CID 54604563) has the molecular formula C21H32BrNO and a molecular weight of 394.40 g/mol. Its IUPAC name is (E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide.

Molecular Properties

Compound Name(E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide
PubChem CID54604563
Molecular FormulaC21H32BrNO
Molecular Weight394.40 g/mol
Exact Mass393.17
IUPAC Name(E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide
SMILESBr.CCCCCC(CN1CCCCC1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H31NO.BrH/c1-2-3-6-13-20(18-22-16-9-5-10-17-22)21(23)15-14-19-11-7-4-8-12-19;/h4,7-8,11-12,14-15,20H,2-3,5-6,9-10,13,16-18H2,1H3;1H/b15-14+;
InChIKeyXOHMLDCDIPBPFL-WPDLWGESSA-N
XLogP5.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride
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(E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid
CID 172769337
(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one
CID 100976642
4-(aminomethyl)-1-phenylhex-1-en-3-one
CID 174415908
N-[(E)-3-phenylprop-2-enyl]-N-(2-pyrrolidin-1-ylethyl)nonanamide
CID 42697019
5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-1-phenylpent-1-en-3-one
CID 175806299
1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
CID 3078025
N-ethyl-N-[(E)-3-phenylprop-2-enoyl]piperidine-1-carboxamide
CID 70157803
1-phenylundec-1-en-3-one
CID 3805572
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide?
The IUPAC name of (E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide (CID 54604563) is (E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide.
What is the SMILES notation for (E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide?
The canonical SMILES for (E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide is Br.CCCCCC(CN1CCCCC1)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide?
The InChIKey is XOHMLDCDIPBPFL-WPDLWGESSA-N. The full InChI is InChI=1S/C21H31NO.BrH/c1-2-3-6-13-20(18-22-16-9-5-10-17-22)21(23)15-14-19-11-7-4-8-12-19;/h4,7-8,11-12,14-15,20H,2-3,5-6,9-10,13,16-18H2,1H3;1H/b15-14+;.
What are the key properties of (E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide?
(E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide has a molecular weight of 394.40 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide is sourced from PubChem (CID 54604563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).