2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one

C18H27ClN2O2 — CID 55431687

IUPAC2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)N(C)CCOc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN2O2/c1-14-7-9-21(10-8-14)18(22)15(2)20(3)11-12-23-17-6-4-5-16(19)13-17/h4-6,13-15H,7-12H2,1-3H3
InChIKeyJVUXJKGXXJYIAK-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.30
Rot. Bonds6

About 2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one

2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 55431687) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID55431687
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)N(C)CCOc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN2O2/c1-14-7-9-21(10-8-14)18(22)15(2)20(3)11-12-23-17-6-4-5-16(19)13-17/h4-6,13-15H,7-12H2,1-3H3
InChIKeyJVUXJKGXXJYIAK-UHFFFAOYSA-N
XLogP3.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-chlorophenoxy)ethyl-methylamino]-N-cyclopentylpropanamide
CID 18094726
2-[(3-methoxyphenyl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 78787759
N'-[2-(3-chlorophenoxy)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110920552
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915397
2-(3-chlorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60957511
1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082
3-chloro-N-[2-(3-chlorophenoxy)ethyl]-N,2-dimethylpropanamide
CID 55110390
N-[2-(3-chlorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 60938135
1-[3-(3-chlorophenoxy)propanoyl]piperidin-4-one
CID 39381768
2-[2-(3-chlorophenoxy)ethyl-propan-2-ylamino]acetic acid
CID 60838792
2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid
CID 119912857

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 55431687) is 2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)C(C)N(C)CCOc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is JVUXJKGXXJYIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-14-7-9-21(10-8-14)18(22)15(2)20(3)11-12-23-17-6-4-5-16(19)13-17/h4-6,13-15H,7-12H2,1-3H3.
What are the key properties of 2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 338.88 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 55431687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).