2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride

C18H31Cl2N3O4 — CID 119896241

IUPAC2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCOc1cc(CN2CCN(C(=O)C(C)(C)N)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C18H29N3O4.2ClH/c1-18(2,19)17(22)21-8-6-20(7-9-21)12-13-10-14(23-3)16(25-5)15(11-13)24-4;;/h10-11H,6-9,12,19H2,1-5H3;2*1H
InChIKeySUSYNBHBOBGEMJ-UHFFFAOYSA-N
MW424.37 g/mol
LogP1.94
Rot. Bonds6

About 2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride

2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119896241) has the molecular formula C18H31Cl2N3O4 and a molecular weight of 424.37 g/mol. Its IUPAC name is 2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID119896241
Molecular FormulaC18H31Cl2N3O4
Molecular Weight424.37 g/mol
Exact Mass423.17
IUPAC Name2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCOc1cc(CN2CCN(C(=O)C(C)(C)N)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C18H29N3O4.2ClH/c1-18(2,19)17(22)21-8-6-20(7-9-21)12-13-10-14(23-3)16(25-5)15(11-13)24-4;;/h10-11H,6-9,12,19H2,1-5H3;2*1H
InChIKeySUSYNBHBOBGEMJ-UHFFFAOYSA-N
XLogP1.94
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride with MolForge

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Related Compounds

2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119876135
methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
CID 19983175
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
(3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119896247
2-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119832630
[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28754
(5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46957715
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366145
(1-methoxynaphthalen-2-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 14676158
quinolin-2-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 23045035

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride (CID 119896241) is 2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride is COc1cc(CN2CCN(C(=O)C(C)(C)N)CC2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of 2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is SUSYNBHBOBGEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4.2ClH/c1-18(2,19)17(22)21-8-6-20(7-9-21)12-13-10-14(23-3)16(25-5)15(11-13)24-4;;/h10-11H,6-9,12,19H2,1-5H3;2*1H.
What are the key properties of 2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 424.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119896241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).