2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride

C18H33Cl3N4O2 — CID 119903277

IUPAC2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride
SMILESCN(C)CCOc1ccccc1N1CCN(C(=O)C(C)(C)N)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H30N4O2.3ClH/c1-18(2,19)17(23)22-11-9-21(10-12-22)15-7-5-6-8-16(15)24-14-13-20(3)4;;;/h5-8H,9-14,19H2,1-4H3;3*1H
InChIKeyATRVVKSAVBGOII-UHFFFAOYSA-N
MW443.85 g/mol
LogP2.28
Rot. Bonds6

About 2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride

2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride (PubChem CID 119903277) has the molecular formula C18H33Cl3N4O2 and a molecular weight of 443.85 g/mol. Its IUPAC name is 2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride
PubChem CID119903277
Molecular FormulaC18H33Cl3N4O2
Molecular Weight443.85 g/mol
Exact Mass442.17
IUPAC Name2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride
SMILESCN(C)CCOc1ccccc1N1CCN(C(=O)C(C)(C)N)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H30N4O2.3ClH/c1-18(2,19)17(23)22-11-9-21(10-12-22)15-7-5-6-8-16(15)24-14-13-20(3)4;;;/h5-8H,9-14,19H2,1-4H3;3*1H
InChIKeyATRVVKSAVBGOII-UHFFFAOYSA-N
XLogP2.28
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride
CID 119903273
4-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butan-1-one
CID 119903300
4-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butanoic acid
CID 119994243
[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 166287492
[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 166287493
1-[2-[3-(dimethylamino)propoxy]phenyl]piperidin-4-amine
CID 114526497
3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
CID 22399381
N,N-dimethyl-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenoxy]ethanamine
CID 120848506
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108959153
4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid
CID 67053278
2-amino-2-methyl-1-[4-(N-methylanilino)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119900172
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111185557

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride?
The IUPAC name of 2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride (CID 119903277) is 2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride.
What is the SMILES notation for 2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride?
The canonical SMILES for 2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride is CN(C)CCOc1ccccc1N1CCN(C(=O)C(C)(C)N)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride?
The InChIKey is ATRVVKSAVBGOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.3ClH/c1-18(2,19)17(23)22-11-9-21(10-12-22)15-7-5-6-8-16(15)24-14-13-20(3)4;;;/h5-8H,9-14,19H2,1-4H3;3*1H.
What are the key properties of 2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride?
2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride has a molecular weight of 443.85 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride is sourced from PubChem (CID 119903277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).