(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride

C18H30Cl3N3O2 — CID 119839368

IUPAC(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(CCOc2ccccc2Cl)CC1.Cl.Cl
InChIInChI=1S/C18H28ClN3O2.2ClH/c1-14(2)13-16(20)18(23)22-9-7-21(8-10-22)11-12-24-17-6-4-3-5-15(17)19;;/h3-6,14,16H,7-13,20H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyCWEPKKFWCQQMND-SQKCAUCHSA-N
MW426.82 g/mol
LogP3.08
Rot. Bonds7

About (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride

(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride (PubChem CID 119839368) has the molecular formula C18H30Cl3N3O2 and a molecular weight of 426.82 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
PubChem CID119839368
Molecular FormulaC18H30Cl3N3O2
Molecular Weight426.82 g/mol
Exact Mass425.14
IUPAC Name(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(CCOc2ccccc2Cl)CC1.Cl.Cl
InChIInChI=1S/C18H28ClN3O2.2ClH/c1-14(2)13-16(20)18(23)22-9-7-21(8-10-22)11-12-24-17-6-4-3-5-15(17)19;;/h3-6,14,16H,7-13,20H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyCWEPKKFWCQQMND-SQKCAUCHSA-N
XLogP3.08
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride with MolForge

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Related Compounds

2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride
CID 119839292
(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119839329
3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
(2-aminophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 119946345
1-[1-[2-(2-chlorophenoxy)ethyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920819
(3-aminocyclopentyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839310
1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119839344
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 47014936
(2S)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 22691105
(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119756666
(2S)-2-amino-4-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pentanamide
CID 119865271

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride (CID 119839368) is (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride is CC(C)C[C@H](N)C(=O)N1CCN(CCOc2ccccc2Cl)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride?
The InChIKey is CWEPKKFWCQQMND-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H28ClN3O2.2ClH/c1-14(2)13-16(20)18(23)22-9-7-21(8-10-22)11-12-24-17-6-4-3-5-15(17)19;;/h3-6,14,16H,7-13,20H2,1-2H3;2*1H/t16-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride has a molecular weight of 426.82 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride is sourced from PubChem (CID 119839368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).