4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one

C17H24Cl2N2O2 — CID 124594630

IUPAC4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCNC[C@H]1CCCN(C(=O)CCCOc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C17H24Cl2N2O2/c1-20-11-13-5-3-9-21(12-13)16(22)8-4-10-23-15-7-2-6-14(18)17(15)19/h2,6-7,13,20H,3-5,8-12H2,1H3/t13-/m1/s1
InChIKeyBRJORFZPNNMRAX-CYBMUJFWSA-N
MW359.30 g/mol
LogP3.61
Rot. Bonds7

About 4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one

4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one (PubChem CID 124594630) has the molecular formula C17H24Cl2N2O2 and a molecular weight of 359.30 g/mol. Its IUPAC name is 4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
PubChem CID124594630
Molecular FormulaC17H24Cl2N2O2
Molecular Weight359.30 g/mol
Exact Mass358.12
IUPAC Name4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCNC[C@H]1CCCN(C(=O)CCCOc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C17H24Cl2N2O2/c1-20-11-13-5-3-9-21(12-13)16(22)8-4-10-23-15-7-2-6-14(18)17(15)19/h2,6-7,13,20H,3-5,8-12H2,1H3/t13-/m1/s1
InChIKeyBRJORFZPNNMRAX-CYBMUJFWSA-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

4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124685926
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761
3-(2-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539606
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one
CID 119486137
4-(4-methoxyphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119394876
(3R)-1-[3-(2,3-dichlorophenoxy)propanoyl]piperidine-3-carboxamide
CID 95293794
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119397554
(2,3-dichlorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204735
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride
CID 119624379
(2-chloro-6-methoxyphenyl)-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124688075
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
CID 125146243
4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 119397212

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one (CID 124594630) is 4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one is CNC[C@H]1CCCN(C(=O)CCCOc2cccc(Cl)c2Cl)C1.
What is the InChIKey of 4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The InChIKey is BRJORFZPNNMRAX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24Cl2N2O2/c1-20-11-13-5-3-9-21(12-13)16(22)8-4-10-23-15-7-2-6-14(18)17(15)19/h2,6-7,13,20H,3-5,8-12H2,1H3/t13-/m1/s1.
What are the key properties of 4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]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 4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 124594630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).