[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride

C20H32Cl3N3O3 — CID 120640847

IUPAC[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
SMILESCOCC1(C(=O)N2CCN(CCOc3ccccc3Cl)CC2)CCNCC1.Cl.Cl
InChIInChI=1S/C20H30ClN3O3.2ClH/c1-26-16-20(6-8-22-9-7-20)19(25)24-12-10-23(11-13-24)14-15-27-18-5-3-2-4-17(18)21;;/h2-5,22H,6-16H2,1H3;2*1H
InChIKeyXWSVWTQBSYHHNI-UHFFFAOYSA-N
MW468.85 g/mol
LogP2.72
Rot. Bonds7

About [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride

[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride (PubChem CID 120640847) has the molecular formula C20H32Cl3N3O3 and a molecular weight of 468.85 g/mol. Its IUPAC name is [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
PubChem CID120640847
Molecular FormulaC20H32Cl3N3O3
Molecular Weight468.85 g/mol
Exact Mass467.15
IUPAC Name[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
SMILESCOCC1(C(=O)N2CCN(CCOc3ccccc3Cl)CC2)CCNCC1.Cl.Cl
InChIInChI=1S/C20H30ClN3O3.2ClH/c1-26-16-20(6-8-22-9-7-20)19(25)24-12-10-23(11-13-24)14-15-27-18-5-3-2-4-17(18)21;;/h2-5,22H,6-16H2,1H3;2*1H
InChIKeyXWSVWTQBSYHHNI-UHFFFAOYSA-N
XLogP2.72
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.85
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride with MolForge

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Related Compounds

[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120640848
[4-(2-methoxyethyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120640752
1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119839344
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120616987
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
CID 120640799
3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120640711
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120641411
[1-[4-(methoxymethyl)piperidine-4-carbonyl]piperidin-4-yl]-phenylmethanone;hydrochloride
CID 120619483
[4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride
CID 120646209
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120639402

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride?
The IUPAC name of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride (CID 120640847) is [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride?
The canonical SMILES for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride is COCC1(C(=O)N2CCN(CCOc3ccccc3Cl)CC2)CCNCC1.Cl.Cl.
What is the InChIKey of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride?
The InChIKey is XWSVWTQBSYHHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3.2ClH/c1-26-16-20(6-8-22-9-7-20)19(25)24-12-10-23(11-13-24)14-15-27-18-5-3-2-4-17(18)21;;/h2-5,22H,6-16H2,1H3;2*1H.
What are the key properties of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride?
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride has a molecular weight of 468.85 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 120640847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).