(2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride

C19H30ClN3O3 — CID 119331024

IUPAC(2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride
SMILESCc1ccccc1OC(C)C(=O)N1CCN(C(=O)[C@@H](N)C(C)C)CC1.Cl
InChIInChI=1S/C19H29N3O3.ClH/c1-13(2)17(20)19(24)22-11-9-21(10-12-22)18(23)15(4)25-16-8-6-5-7-14(16)3;/h5-8,13,15,17H,9-12,20H2,1-4H3;1H/t15?,17-;/m0./s1
InChIKeyYZYLRGNZELLNPW-RAOUYDSVSA-N
MW383.92 g/mol
LogP1.84
Rot. Bonds5

About (2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride

(2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 119331024) has the molecular formula C19H30ClN3O3 and a molecular weight of 383.92 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID119331024
Molecular FormulaC19H30ClN3O3
Molecular Weight383.92 g/mol
Exact Mass383.20
IUPAC Name(2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride
SMILESCc1ccccc1OC(C)C(=O)N1CCN(C(=O)[C@@H](N)C(C)C)CC1.Cl
InChIInChI=1S/C19H29N3O3.ClH/c1-13(2)17(20)19(24)22-11-9-21(10-12-22)18(23)15(4)25-16-8-6-5-7-14(16)3;/h5-8,13,15,17H,9-12,20H2,1-4H3;1H/t15?,17-;/m0./s1
InChIKeyYZYLRGNZELLNPW-RAOUYDSVSA-N
XLogP1.84
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride
CID 119331022
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7375104
1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one;hydrochloride
CID 119796826
2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 2976964
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 4039169
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 1254913
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 38010558
4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid
CID 129381820
2-(2-methylphenoxy)-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 119331005
2-(2-methylphenoxy)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119330992
2-(2,3-dimethylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 42904169
1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43908541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride (CID 119331024) is (2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride is Cc1ccccc1OC(C)C(=O)N1CCN(C(=O)[C@@H](N)C(C)C)CC1.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is YZYLRGNZELLNPW-RAOUYDSVSA-N. The full InChI is InChI=1S/C19H29N3O3.ClH/c1-13(2)17(20)19(24)22-11-9-21(10-12-22)18(23)15(4)25-16-8-6-5-7-14(16)3;/h5-8,13,15,17H,9-12,20H2,1-4H3;1H/t15?,17-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride?
(2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 383.92 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119331024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).