1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one

C17H24Cl2N2O2 — CID 119801029

IUPAC1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H24Cl2N2O2/c1-20-6-2-3-17(22)21-7-4-13(5-8-21)12-23-16-10-14(18)9-15(19)11-16/h9-11,13,20H,2-8,12H2,1H3
InChIKeyMWEBIBKRUQCTTQ-UHFFFAOYSA-N
MW359.30 g/mol
LogP3.61
Rot. Bonds7

About 1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one

1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one (PubChem CID 119801029) has the molecular formula C17H24Cl2N2O2 and a molecular weight of 359.30 g/mol. Its IUPAC name is 1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
PubChem CID119801029
Molecular FormulaC17H24Cl2N2O2
Molecular Weight359.30 g/mol
Exact Mass358.12
IUPAC Name1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H24Cl2N2O2/c1-20-6-2-3-17(22)21-7-4-13(5-8-21)12-23-16-10-14(18)9-15(19)11-16/h9-11,13,20H,2-8,12H2,1H3
InChIKeyMWEBIBKRUQCTTQ-UHFFFAOYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 53.61
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

2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119333514
4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one
CID 120593194
3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119801036
(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one
CID 119333509
3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 120501507
4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 166345576
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 54874514
4-[(3,5-dichlorophenoxy)methyl]-N-(oxan-4-yl)piperidine-1-carboxamide
CID 126766845
4-(methylamino)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 60649292
4-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 119304918
4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124613384
4-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119304917

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The IUPAC name of 1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one (CID 119801029) is 1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The canonical SMILES for 1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one is CNCCCC(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The InChIKey is MWEBIBKRUQCTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2O2/c1-20-6-2-3-17(22)21-7-4-13(5-8-21)12-23-16-10-14(18)9-15(19)11-16/h9-11,13,20H,2-8,12H2,1H3.
What are the key properties of 1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one has a molecular weight of 359.30 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 119801029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).