6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one

C20H30BrNO — CID 70078879

IUPAC6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one
SMILESO=C(CCCCCBr)N1CCC(CCCc2ccccc2)CC1
InChIInChI=1S/C20H30BrNO/c21-15-6-2-5-12-20(23)22-16-13-19(14-17-22)11-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,19H,2,5-7,10-17H2
InChIKeyAOXAFCRBOHQGFJ-UHFFFAOYSA-N
MW380.37 g/mol
LogP5.20
Rot. Bonds9

About 6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one

6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one (PubChem CID 70078879) has the molecular formula C20H30BrNO and a molecular weight of 380.37 g/mol. Its IUPAC name is 6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one
PubChem CID70078879
Molecular FormulaC20H30BrNO
Molecular Weight380.37 g/mol
Exact Mass379.15
IUPAC Name6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one
SMILESO=C(CCCCCBr)N1CCC(CCCc2ccccc2)CC1
InChIInChI=1S/C20H30BrNO/c21-15-6-2-5-12-20(23)22-16-13-19(14-17-22)11-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,19H,2,5-7,10-17H2
InChIKeyAOXAFCRBOHQGFJ-UHFFFAOYSA-N
XLogP5.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one
CID 70078088
2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone
CID 19961796
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
phenyl-[4-(3-phenylpropyl)piperidin-1-yl]methanone
CID 168948503
5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one
CID 107909079
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 114801409
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one?
The IUPAC name of 6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one (CID 70078879) is 6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one?
The canonical SMILES for 6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one is O=C(CCCCCBr)N1CCC(CCCc2ccccc2)CC1.
What is the InChIKey of 6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one?
The InChIKey is AOXAFCRBOHQGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO/c21-15-6-2-5-12-20(23)22-16-13-19(14-17-22)11-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,19H,2,5-7,10-17H2.
What are the key properties of 6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one?
6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one has a molecular weight of 380.37 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 70078879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).