1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one

C19H28FNO2 — CID 53150602

IUPAC1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(CC1)CCOCC2=CC=C(C=C2)F
InChIInChI=1S/C19H28FNO2/c1-15(2)13-19(22)21-10-7-16(8-11-21)9-12-23-14-17-3-5-18(20)6-4-17/h3-6,15-16H,7-14H2,1-2H3
InChIKeyNAHFPWLQLBPTDH-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.50
Rot. Bonds7

About 1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one

1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one (PubChem CID 53150602) has the molecular formula C19H28FNO2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one
PubChem CID53150602
Molecular FormulaC19H28FNO2
Molecular Weight321.40 g/mol
Exact Mass321.21
IUPAC Name1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(CC1)CCOCC2=CC=C(C=C2)F
InChIInChI=1S/C19H28FNO2/c1-15(2)13-19(22)21-10-7-16(8-11-21)9-12-23-14-17-3-5-18(20)6-4-17/h3-6,15-16H,7-14H2,1-2H3
InChIKeyNAHFPWLQLBPTDH-UHFFFAOYSA-N
XLogP3.50
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity345

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(Cyclohexylmethyl)-4-[(4-fluorophenyl)methoxymethyl]piperidine;hydrochloride
CID 45262178
4-[(4-Fluorophenyl)methoxymethyl]-1-pentylpiperidine;hydrochloride
CID 45262188
benzyl 4-(aminocarbonyl)tetrahydro-1(2H)-pyridinecarboxylate
CID 2776131
3-Piperidinecarboxylic acid, 1-methyl-, benzyl ester
CID 201117
N-Cbz-4-piperidineacetic acid
CID 1502086
Benzyl 4-formylpiperidine-1-carboxylate
CID 2776272
Benzyl 4-methylidenepiperidine-1-carboxylate
CID 15519136
Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 12954053
Benzyl piperidine-1-carboxylate
CID 228749
Benzyl ethyl piperidine-1,3-dicarboxylate
CID 17999271
Benzyl 4-(methoxy(methyl)carbamoyl)piperidine-1-carboxylate
CID 22574154
6-Benzyl 1-ethyl 6-azaspiro[2.5]octane-1,6-dicarboxylate
CID 59395231

Frequently Asked Questions

What is the IUPAC name of 1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one?
The IUPAC name of 1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one (CID 53150602) is 1-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one?
The canonical SMILES for 1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(CC1)CCOCC2=CC=C(C=C2)F.
What is the InChIKey of 1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one?
The InChIKey is NAHFPWLQLBPTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-15(2)13-19(22)21-10-7-16(8-11-21)9-12-23-14-17-3-5-18(20)6-4-17/h3-6,15-16H,7-14H2,1-2H3.
What are the key properties of 1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one?
1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one has a molecular weight of 321.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one is sourced from PubChem (CID 53150602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).