(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

C18H31Cl2N3O2 — CID 119876162

IUPAC(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCOc1ccccc1CN1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl
InChIInChI=1S/C18H29N3O2.2ClH/c1-18(2,3)16(19)17(22)21-11-9-20(10-12-21)13-14-7-5-6-8-15(14)23-4;;/h5-8,16H,9-13,19H2,1-4H3;2*1H/t16-;;/m1../s1
InChIKeySRFMGAXRHQRUAZ-GGMCWBHBSA-N
MW392.37 g/mol
LogP2.56
Rot. Bonds4

About (2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (PubChem CID 119876162) has the molecular formula C18H31Cl2N3O2 and a molecular weight of 392.37 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
PubChem CID119876162
Molecular FormulaC18H31Cl2N3O2
Molecular Weight392.37 g/mol
Exact Mass391.18
IUPAC Name(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCOc1ccccc1CN1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl
InChIInChI=1S/C18H29N3O2.2ClH/c1-18(2,3)16(19)17(22)21-11-9-20(10-12-21)13-14-7-5-6-8-15(14)23-4;;/h5-8,16H,9-13,19H2,1-4H3;2*1H/t16-;;/m1../s1
InChIKeySRFMGAXRHQRUAZ-GGMCWBHBSA-N
XLogP2.56
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119843709
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119769107
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119876135
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384967
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride
CID 174210783
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164
(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119839329
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110398981
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (CID 119876162) is (2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is COc1ccccc1CN1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The InChIKey is SRFMGAXRHQRUAZ-GGMCWBHBSA-N. The full InChI is InChI=1S/C18H29N3O2.2ClH/c1-18(2,3)16(19)17(22)21-11-9-20(10-12-21)13-14-7-5-6-8-15(14)23-4;;/h5-8,16H,9-13,19H2,1-4H3;2*1H/t16-;;/m1../s1.
What are the key properties of (2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride has a molecular weight of 392.37 g/mol, XLogP of 2.56, 4 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-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119876162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).