(5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride

C23H27BrClNO — CID 174551421

IUPAC(5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride
SMILESC=CC(=O)C[C@@H](c1ccc(Br)cc1)N1CCC(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C23H26BrNO.ClH/c1-2-22(26)17-23(20-8-10-21(24)11-9-20)25-14-12-19(13-15-25)16-18-6-4-3-5-7-18;/h2-11,19,23H,1,12-17H2;1H/t23-;/m0./s1
InChIKeyRINQRJUXZUODDF-BQAIUKQQSA-N
MW448.83 g/mol
LogP6.01
Rot. Bonds7

About (5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride

(5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride (PubChem CID 174551421) has the molecular formula C23H27BrClNO and a molecular weight of 448.83 g/mol. Its IUPAC name is (5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride
PubChem CID174551421
Molecular FormulaC23H27BrClNO
Molecular Weight448.83 g/mol
Exact Mass447.10
IUPAC Name(5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride
SMILESC=CC(=O)C[C@@H](c1ccc(Br)cc1)N1CCC(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C23H26BrNO.ClH/c1-2-22(26)17-23(20-8-10-21(24)11-9-20)25-14-12-19(13-15-25)16-18-6-4-3-5-7-18;/h2-11,19,23H,1,12-17H2;1H/t23-;/m0./s1
InChIKeyRINQRJUXZUODDF-BQAIUKQQSA-N
XLogP6.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4'-((Allyl(Methyl)Amino)Methyl)-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone
CID 445986
1-(4-Bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 2978552
2-(4-Benzylpiperazin-1-yl)-1-(4-bromophenyl)ethanone
CID 664759
[(4-{4-[(4-Bromophenyl)carbonyl]phenyl}phenyl)methyl](methyl)(prop-2-en-1-yl)amine hydrochloride
CID 44570860
2,6-Bis(4-bromophenyl)-3-phenylpiperidin-4-one
CID 3079036
1,3-Dimethyl-2,6-diphenylpiperidin-4-one
CID 284052
3-(4-Benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one
CID 2117563
1-Ethyl-3,5-dimethyl-2,6-diphenylpiperidin-4-one
CID 2862984
2,6-Bis(4-bromophenyl)-3,5-dimethylpiperidin-4-one
CID 6621361
2-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one
CID 44580903
[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 162659118
2,6-Bis(3-bromophenyl)-3,5-dimethylpiperidin-4-one
CID 2870130

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride?
The IUPAC name of (5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride (CID 174551421) is (5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride.
What is the SMILES notation for (5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride?
The canonical SMILES for (5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride is C=CC(=O)C[C@@H](c1ccc(Br)cc1)N1CCC(Cc2ccccc2)CC1.Cl.
What is the InChIKey of (5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride?
The InChIKey is RINQRJUXZUODDF-BQAIUKQQSA-N. The full InChI is InChI=1S/C23H26BrNO.ClH/c1-2-22(26)17-23(20-8-10-21(24)11-9-20)25-14-12-19(13-15-25)16-18-6-4-3-5-7-18;/h2-11,19,23H,1,12-17H2;1H/t23-;/m0./s1.
What are the key properties of (5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride?
(5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride has a molecular weight of 448.83 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-benzylpiperidin-1-yl)-5-(4-bromophenyl)pent-1-en-3-one;hydrochloride is sourced from PubChem (CID 174551421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).