1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one

C17H25ClN2O2 — CID 119520913

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
SMILESCC(N)C1CCN(C(=O)CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C17H25ClN2O2/c1-13(19)14-8-10-20(11-9-14)17(21)7-4-12-22-16-6-3-2-5-15(16)18/h2-3,5-6,13-14H,4,7-12,19H2,1H3
InChIKeyZOXPKBPNCPCVCR-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.08
Rot. Bonds6

About 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one

1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one (PubChem CID 119520913) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
PubChem CID119520913
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
SMILESCC(N)C1CCN(C(=O)CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C17H25ClN2O2/c1-13(19)14-8-10-20(11-9-14)17(21)7-4-12-22-16-6-3-2-5-15(16)18/h2-3,5-6,13-14H,4,7-12,19H2,1H3
InChIKeyZOXPKBPNCPCVCR-UHFFFAOYSA-N
XLogP3.08
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-chlorophenoxy)ethanone;hydrochloride
CID 119518980
4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
CID 110023487
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119437699
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-ethylbutanamide
CID 108555612
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108565449
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119519550
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119517972
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 108565468
1-[1-[2-(2-chlorophenoxy)ethyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920819
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one
CID 119519199
2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate
CID 60619102

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one (CID 119520913) is 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one is CC(N)C1CCN(C(=O)CCCOc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one?
The InChIKey is ZOXPKBPNCPCVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-13(19)14-8-10-20(11-9-14)17(21)7-4-12-22-16-6-3-2-5-15(16)18/h2-3,5-6,13-14H,4,7-12,19H2,1H3.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one?
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one has a molecular weight of 324.85 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one is sourced from PubChem (CID 119520913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).