(1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride

C18H31Cl3N4O2 — CID 119903273

IUPAC(1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride
SMILESCN(C)CCOc1ccccc1N1CCN(C(=O)C2(N)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H28N4O2.3ClH/c1-20(2)13-14-24-16-6-4-3-5-15(16)21-9-11-22(12-10-21)17(23)18(19)7-8-18;;;/h3-6H,7-14,19H2,1-2H3;3*1H
InChIKeyFAHLWXZAYRWIDN-UHFFFAOYSA-N
MW441.83 g/mol
LogP2.03
Rot. Bonds6

About (1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride

(1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride (PubChem CID 119903273) has the molecular formula C18H31Cl3N4O2 and a molecular weight of 441.83 g/mol. Its IUPAC name is (1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride.

Molecular Properties

Compound Name(1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride
PubChem CID119903273
Molecular FormulaC18H31Cl3N4O2
Molecular Weight441.83 g/mol
Exact Mass440.15
IUPAC Name(1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride
SMILESCN(C)CCOc1ccccc1N1CCN(C(=O)C2(N)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H28N4O2.3ClH/c1-20(2)13-14-24-16-6-4-3-5-15(16)21-9-11-22(12-10-21)17(23)18(19)7-8-18;;;/h3-6H,7-14,19H2,1-2H3;3*1H
InChIKeyFAHLWXZAYRWIDN-UHFFFAOYSA-N
XLogP2.03
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.83
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride
CID 119903277
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-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 166287493
[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 166287492
1-[2-[3-(dimethylamino)propoxy]phenyl]piperidin-4-amine
CID 114526497
4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid
CID 67053278
N-[2-(dimethylamino)ethyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 113149824
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111185557
(1-aminocyclobutyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 81179571
3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
CID 22399381
1-amino-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119864986

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride?
The IUPAC name of (1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride (CID 119903273) is (1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride.
What is the SMILES notation for (1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride?
The canonical SMILES for (1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride is CN(C)CCOc1ccccc1N1CCN(C(=O)C2(N)CC2)CC1.Cl.Cl.Cl.
What is the InChIKey of (1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride?
The InChIKey is FAHLWXZAYRWIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.3ClH/c1-20(2)13-14-24-16-6-4-3-5-15(16)21-9-11-22(12-10-21)17(23)18(19)7-8-18;;;/h3-6H,7-14,19H2,1-2H3;3*1H.
What are the key properties of (1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride?
(1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride has a molecular weight of 441.83 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methanone;trihydrochloride is sourced from PubChem (CID 119903273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).