1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one

C16H22Cl2N2O2 — CID 125146243

IUPAC1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)CCOc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C16H22Cl2N2O2/c1-11(19)12-4-3-8-20(10-12)15(21)7-9-22-14-6-2-5-13(17)16(14)18/h2,5-6,11-12H,3-4,7-10,19H2,1H3/t11-,12+/m1/s1
InChIKeyGNSLYGIXDPIFQU-NEPJUHHUSA-N
MW345.27 g/mol
LogP3.35
Rot. Bonds5

About 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one

1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one (PubChem CID 125146243) has the molecular formula C16H22Cl2N2O2 and a molecular weight of 345.27 g/mol. Its IUPAC name is 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
PubChem CID125146243
Molecular FormulaC16H22Cl2N2O2
Molecular Weight345.27 g/mol
Exact Mass344.11
IUPAC Name1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)CCOc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C16H22Cl2N2O2/c1-11(19)12-4-3-8-20(10-12)15(21)7-9-22-14-6-2-5-13(17)16(14)18/h2,5-6,11-12H,3-4,7-10,19H2,1H3/t11-,12+/m1/s1
InChIKeyGNSLYGIXDPIFQU-NEPJUHHUSA-N
XLogP3.35
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one with MolForge

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Related Compounds

(3R)-1-[3-(2,3-dichlorophenoxy)propanoyl]piperidine-3-carboxamide
CID 95293794
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one
CID 125146834
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 125146242
4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124594630
1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119593930
1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119594107
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119520913
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one
CID 119486137
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119592635
[3-(1-aminoethyl)piperidin-1-yl]-[2-[(2-chlorophenyl)methoxy]phenyl]methanone
CID 119595906
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 124688335

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one?
The IUPAC name of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one (CID 125146243) is 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one is C[C@@H](N)[C@H]1CCCN(C(=O)CCOc2cccc(Cl)c2Cl)C1.
What is the InChIKey of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one?
The InChIKey is GNSLYGIXDPIFQU-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2/c1-11(19)12-4-3-8-20(10-12)15(21)7-9-22-14-6-2-5-13(17)16(14)18/h2,5-6,11-12H,3-4,7-10,19H2,1H3/t11-,12+/m1/s1.
What are the key properties of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one?
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one has a molecular weight of 345.27 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one is sourced from PubChem (CID 125146243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).