1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione

C18H24ClNO3 — CID 110610376

IUPAC1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione
SMILESCCOCC1CCCN(C(=O)CCC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C18H24ClNO3/c1-2-23-13-14-6-5-11-20(12-14)18(22)10-9-17(21)15-7-3-4-8-16(15)19/h3-4,7-8,14H,2,5-6,9-13H2,1H3
InChIKeyKBMNTUNJQWZYCO-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.58
Rot. Bonds7

About 1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione

1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione (PubChem CID 110610376) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione
PubChem CID110610376
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione
SMILESCCOCC1CCCN(C(=O)CCC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C18H24ClNO3/c1-2-23-13-14-6-5-11-20(12-14)18(22)10-9-17(21)15-7-3-4-8-16(15)19/h3-4,7-8,14H,2,5-6,9-13H2,1H3
InChIKeyKBMNTUNJQWZYCO-UHFFFAOYSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chlorophenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110602773
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110610297
3-(3,4-dichlorophenyl)-1-[3-(ethoxymethyl)piperidin-1-yl]propan-1-one
CID 110416463
3-chloro-1-[(3R)-3-(ethoxymethyl)piperidin-1-yl]propan-1-one
CID 129497255
1-[3-(ethoxymethyl)piperidin-1-yl]-5-phenylpentan-1-one
CID 110416532
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110418717
N-[3-[3-(ethoxymethyl)piperidin-1-yl]-3-oxopropyl]acetamide
CID 110610301
1-[3-(ethoxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110418083
1-[3-(ethoxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110610379
1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione
CID 110607769
1-(2-chlorophenyl)sulfonyl-3-(ethoxymethyl)piperidine
CID 110418188
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
CID 110638727

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione (CID 110610376) is 1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione is CCOCC1CCCN(C(=O)CCC(=O)c2ccccc2Cl)C1.
What is the InChIKey of 1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is KBMNTUNJQWZYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-2-23-13-14-6-5-11-20(12-14)18(22)10-9-17(21)15-7-3-4-8-16(15)19/h3-4,7-8,14H,2,5-6,9-13H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione?
1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 337.85 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110610376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).