(2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride

C20H35Cl2N3O4 — CID 70457281

IUPAC(2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
SMILESCOc1ccc(CN2CCN(C(=O)[C@H](N)CC(C)C)CC2)c(OC)c1OC.Cl.Cl
InChIInChI=1S/C20H33N3O4.2ClH/c1-14(2)12-16(21)20(24)23-10-8-22(9-11-23)13-15-6-7-17(25-3)19(27-5)18(15)26-4;;/h6-7,14,16H,8-13,21H2,1-5H3;2*1H/t16-;;/m1../s1
InChIKeyZRURGNOXVBYWRV-GGMCWBHBSA-N
MW452.42 g/mol
LogP2.57
Rot. Bonds8

About (2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride

(2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride (PubChem CID 70457281) has the molecular formula C20H35Cl2N3O4 and a molecular weight of 452.42 g/mol. Its IUPAC name is (2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
PubChem CID70457281
Molecular FormulaC20H35Cl2N3O4
Molecular Weight452.42 g/mol
Exact Mass451.20
IUPAC Name(2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
SMILESCOc1ccc(CN2CCN(C(=O)[C@H](N)CC(C)C)CC2)c(OC)c1OC.Cl.Cl
InChIInChI=1S/C20H33N3O4.2ClH/c1-14(2)12-16(21)20(24)23-10-8-22(9-11-23)13-15-6-7-17(25-3)19(27-5)18(15)26-4;;/h6-7,14,16H,8-13,21H2,1-5H3;2*1H/t16-;;/m1../s1
InChIKeyZRURGNOXVBYWRV-GGMCWBHBSA-N
XLogP2.57
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
[(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea
CID 9069747
1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3049530
(2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3069319
3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3069240
benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride
CID 67849343
2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23316401
sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23711643
(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119703390
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 88521116
(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 9127748

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride?
The IUPAC name of (2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride (CID 70457281) is (2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride?
The canonical SMILES for (2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride is COc1ccc(CN2CCN(C(=O)[C@H](N)CC(C)C)CC2)c(OC)c1OC.Cl.Cl.
What is the InChIKey of (2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride?
The InChIKey is ZRURGNOXVBYWRV-GGMCWBHBSA-N. The full InChI is InChI=1S/C20H33N3O4.2ClH/c1-14(2)12-16(21)20(24)23-10-8-22(9-11-23)13-15-6-7-17(25-3)19(27-5)18(15)26-4;;/h6-7,14,16H,8-13,21H2,1-5H3;2*1H/t16-;;/m1../s1.
What are the key properties of (2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride?
(2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride has a molecular weight of 452.42 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride is sourced from PubChem (CID 70457281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).