1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one

C18H25NO2 — CID 46086884

IUPAC1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H25NO2/c1-3-4-5-18(20)19-12-10-16(11-13-19)14-15-6-8-17(21-2)9-7-15/h3,6-9,16H,1,4-5,10-14H2,2H3
InChIKeyDZOOARNVIOYUAQ-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.44
Rot. Bonds6

About 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one

1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one (PubChem CID 46086884) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one
PubChem CID46086884
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H25NO2/c1-3-4-5-18(20)19-12-10-16(11-13-19)14-15-6-8-17(21-2)9-7-15/h3,6-9,16H,1,4-5,10-14H2,2H3
InChIKeyDZOOARNVIOYUAQ-UHFFFAOYSA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.44
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

[2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl] acetate
CID 46086832
3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981397
1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 51103888
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119765850
1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
CID 86278511
1-hydroxy-4-[(4-methoxyphenyl)methyl]piperidine
CID 122445485
1-[4-(methylaminomethyl)piperidin-1-yl]pent-4-en-1-one
CID 63250982
(1-hydroxycyclopentyl)-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 110912966
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
1-(4-ethylpiperidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 67585408
N-carbamoyl-3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propanamide
CID 47091691

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one (CID 46086884) is 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCC(Cc2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one?
The InChIKey is DZOOARNVIOYUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-4-5-18(20)19-12-10-16(11-13-19)14-15-6-8-17(21-2)9-7-15/h3,6-9,16H,1,4-5,10-14H2,2H3.
What are the key properties of 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one?
1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one has a molecular weight of 287.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 46086884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).