7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one

C21H32BrNO — CID 70078088

IUPAC7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one
SMILESO=C(CCCCCCBr)N1CCC(CCCc2ccccc2)CC1
InChIInChI=1S/C21H32BrNO/c22-16-7-2-1-6-13-21(24)23-17-14-20(15-18-23)12-8-11-19-9-4-3-5-10-19/h3-5,9-10,20H,1-2,6-8,11-18H2
InChIKeyMZIJXFKUTYTLAP-UHFFFAOYSA-N
MW394.40 g/mol
LogP5.59
Rot. Bonds10

About 7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one

7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one (PubChem CID 70078088) has the molecular formula C21H32BrNO and a molecular weight of 394.40 g/mol. Its IUPAC name is 7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one.

Molecular Properties

Compound Name7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one
PubChem CID70078088
Molecular FormulaC21H32BrNO
Molecular Weight394.40 g/mol
Exact Mass393.17
IUPAC Name7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one
SMILESO=C(CCCCCCBr)N1CCC(CCCc2ccccc2)CC1
InChIInChI=1S/C21H32BrNO/c22-16-7-2-1-6-13-21(24)23-17-14-20(15-18-23)12-8-11-19-9-4-3-5-10-19/h3-5,9-10,20H,1-2,6-8,11-18H2
InChIKeyMZIJXFKUTYTLAP-UHFFFAOYSA-N
XLogP5.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 55.59
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

6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one
CID 70078879
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 7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one?
The IUPAC name of 7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one (CID 70078088) is 7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one.
What is the SMILES notation for 7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one?
The canonical SMILES for 7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one is O=C(CCCCCCBr)N1CCC(CCCc2ccccc2)CC1.
What is the InChIKey of 7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one?
The InChIKey is MZIJXFKUTYTLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrNO/c22-16-7-2-1-6-13-21(24)23-17-14-20(15-18-23)12-8-11-19-9-4-3-5-10-19/h3-5,9-10,20H,1-2,6-8,11-18H2.
What are the key properties of 7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one?
7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one has a molecular weight of 394.40 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one is sourced from PubChem (CID 70078088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).