1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one

C20H31NO2 — CID 82054261

IUPAC1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
SMILESCCCOc1ccc(C(=O)CCN2CCCC(C)C2)cc1CC
InChIInChI=1S/C20H31NO2/c1-4-13-23-20-9-8-18(14-17(20)5-2)19(22)10-12-21-11-6-7-16(3)15-21/h8-9,14,16H,4-7,10-13,15H2,1-3H3
InChIKeyKXSILBLXPBGPTC-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.34
Rot. Bonds8

About 1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one

1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one (PubChem CID 82054261) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
PubChem CID82054261
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
SMILESCCCOc1ccc(C(=O)CCN2CCCC(C)C2)cc1CC
InChIInChI=1S/C20H31NO2/c1-4-13-23-20-9-8-18(14-17(20)5-2)19(22)10-12-21-11-6-7-16(3)15-21/h8-9,14,16H,4-7,10-13,15H2,1-3H3
InChIKeyKXSILBLXPBGPTC-UHFFFAOYSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-amino-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82064904
1-(3-chloro-4-propoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052898
1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 2984720
(3S)-3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine
CID 2182296
3-(3-methylpiperidin-1-yl)-1-[4-(2-methylpropoxy)phenyl]propan-1-one
CID 82050418
3-(3-methylpiperidin-1-yl)-1-(4-phenylphenyl)propan-1-one
CID 82051046
1-(5-chloro-2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82051122
1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid
CID 2935375
2-(4-methylpiperidin-1-yl)-1-(3-methyl-4-propoxyphenyl)ethanone
CID 82051417
1-(4-ethoxy-3-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 82054227
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
1-(2,5-dichlorophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82050124

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one (CID 82054261) is 1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one is CCCOc1ccc(C(=O)CCN2CCCC(C)C2)cc1CC.
What is the InChIKey of 1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is KXSILBLXPBGPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-4-13-23-20-9-8-18(14-17(20)5-2)19(22)10-12-21-11-6-7-16(3)15-21/h8-9,14,16H,4-7,10-13,15H2,1-3H3.
What are the key properties of 1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one?
1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 317.47 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 82054261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).