(3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone

C15H18BrNO2 — CID 46028692

IUPAC(3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone
SMILESC=CCOC1CCCN(C(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C15H18BrNO2/c1-2-9-19-14-7-4-8-17(11-14)15(18)12-5-3-6-13(16)10-12/h2-3,5-6,10,14H,1,4,7-9,11H2
InChIKeyRVORFMRROJAHSB-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.26
Rot. Bonds4

About (3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone

(3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone (PubChem CID 46028692) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is (3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone
PubChem CID46028692
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name(3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone
SMILESC=CCOC1CCCN(C(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C15H18BrNO2/c1-2-9-19-14-7-4-8-17(11-14)15(18)12-5-3-6-13(16)10-12/h2-3,5-6,10,14H,1,4,7-9,11H2
InChIKeyRVORFMRROJAHSB-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl-(3-prop-2-enoxypiperidin-1-yl)methanone
CID 42656385
(3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 93223609
(3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 46029016
(3-bromophenyl)-[3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 46029037
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606
(3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 42656405
(3-aminopiperidin-1-yl)-(3-bromophenyl)methanone;hydrochloride
CID 119377080
(3-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372501
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 94475878
N-phenyl-3-prop-2-enoxypiperidine-1-carboxamide
CID 42656426
(4-bromophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029100

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone?
The IUPAC name of (3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone (CID 46028692) is (3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone is C=CCOC1CCCN(C(=O)c2cccc(Br)c2)C1.
What is the InChIKey of (3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone?
The InChIKey is RVORFMRROJAHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-2-9-19-14-7-4-8-17(11-14)15(18)12-5-3-6-13(16)10-12/h2-3,5-6,10,14H,1,4,7-9,11H2.
What are the key properties of (3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone?
(3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone has a molecular weight of 324.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone is sourced from PubChem (CID 46028692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).