(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one

C18H28ClN3O2 — CID 119839329

IUPAC(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(CCOc2ccccc2Cl)CC1
InChIInChI=1S/C18H28ClN3O2/c1-18(2,3)16(20)17(23)22-10-8-21(9-11-22)12-13-24-15-7-5-4-6-14(15)19/h4-7,16H,8-13,20H2,1-3H3/t16-/m1/s1
InChIKeyXCUOJVJAKILYEH-MRXNPFEDSA-N
MW353.89 g/mol
LogP2.24
Rot. Bonds5

About (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 119839329) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID119839329
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(CCOc2ccccc2Cl)CC1
InChIInChI=1S/C18H28ClN3O2/c1-18(2,3)16(20)17(23)22-10-8-21(9-11-22)12-13-24-15-7-5-4-6-14(15)19/h4-7,16H,8-13,20H2,1-3H3/t16-/m1/s1
InChIKeyXCUOJVJAKILYEH-MRXNPFEDSA-N
XLogP2.24
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119839368
2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride
CID 119839292
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
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 47014936
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119876162
(3-aminocyclopentyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839310
2-(2-chlorophenoxy)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 55361413
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 61164959

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 119839329) is (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1CCN(CCOc2ccccc2Cl)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is XCUOJVJAKILYEH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-18(2,3)16(20)17(23)22-10-8-21(9-11-22)12-13-24-15-7-5-4-6-14(15)19/h4-7,16H,8-13,20H2,1-3H3/t16-/m1/s1.
What are the key properties of (2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 353.89 g/mol, XLogP of 2.24, 5 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]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 119839329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).