1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

C19H27NO4 — CID 110610297

IUPAC1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCCOCC1CCCN(C(=O)CCC(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C19H27NO4/c1-3-24-14-15-5-4-12-20(13-15)19(22)11-10-18(21)16-6-8-17(23-2)9-7-16/h6-9,15H,3-5,10-14H2,1-2H3
InChIKeyCTFSHKIERZBGJG-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.93
Rot. Bonds8

About 1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione (PubChem CID 110610297) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
PubChem CID110610297
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCCOCC1CCCN(C(=O)CCC(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C19H27NO4/c1-3-24-14-15-5-4-12-20(13-15)19(22)11-10-18(21)16-6-8-17(23-2)9-7-16/h6-9,15H,3-5,10-14H2,1-2H3
InChIKeyCTFSHKIERZBGJG-UHFFFAOYSA-N
XLogP2.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 119381396
1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione
CID 110610376
1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 91779161
1-[3-(ethoxymethyl)piperidin-1-yl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 110610328
3-chloro-1-[(3R)-3-(ethoxymethyl)piperidin-1-yl]propan-1-one
CID 129497255
1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione
CID 119377036
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
3-methoxy-1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 70716586
(3S)-1-[5-(4-methoxyphenyl)-5-oxopentanoyl]piperidine-3-carboxylic acid
CID 120684511
N-[3-[3-(ethoxymethyl)piperidin-1-yl]-3-oxopropyl]acetamide
CID 110610301
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
1-[3-(ethoxymethyl)piperidin-1-yl]-5-phenylpentan-1-one
CID 110416532

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione (CID 110610297) is 1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione is CCOCC1CCCN(C(=O)CCC(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of 1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The InChIKey is CTFSHKIERZBGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-3-24-14-15-5-4-12-20(13-15)19(22)11-10-18(21)16-6-8-17(23-2)9-7-16/h6-9,15H,3-5,10-14H2,1-2H3.
What are the key properties of 1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione has a molecular weight of 333.43 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 110610297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).