(3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone

C16H20BrNO2 — CID 17067207

IUPAC(3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCC(C)CC2)cc1Br
InChIInChI=1S/C16H20BrNO2/c1-3-10-20-15-5-4-13(11-14(15)17)16(19)18-8-6-12(2)7-9-18/h3-5,11-12H,1,6-10H2,2H3
InChIKeyVCGOLCWWTPLVML-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.89
Rot. Bonds4

About (3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone

(3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 17067207) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is (3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone
PubChem CID17067207
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name(3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCC(C)CC2)cc1Br
InChIInChI=1S/C16H20BrNO2/c1-3-10-20-15-5-4-13(11-14(15)17)16(19)18-8-6-12(2)7-9-18/h3-5,11-12H,1,6-10H2,2H3
InChIKeyVCGOLCWWTPLVML-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.89
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

[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 55950584
[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 17131711
(4-methylpiperidin-1-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993266
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
(4-ethoxy-3-fluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110762195
[4-[(2-bromophenoxy)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 3448766
3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179864
1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793738
2-(2-bromo-4-phenylphenoxy)-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 28637588
tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate
CID 55736625
1-[3-bromo-4-(2-methylpropoxy)benzoyl]piperidine-4-carbohydrazide
CID 54794181

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone (CID 17067207) is (3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone is C=CCOc1ccc(C(=O)N2CCC(C)CC2)cc1Br.
What is the InChIKey of (3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is VCGOLCWWTPLVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-3-10-20-15-5-4-13(11-14(15)17)16(19)18-8-6-12(2)7-9-18/h3-5,11-12H,1,6-10H2,2H3.
What are the key properties of (3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone?
(3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 338.25 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 17067207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).