[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride

C24H35Cl2N3O5 — CID 171991868

IUPAC[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
SMILESCCN1CCN(C(=O)c2cc(Oc3ccc(CCN)cc3)c(OC)c(OC)c2OC)CC1.Cl.Cl
InChIInChI=1S/C24H33N3O5.2ClH/c1-5-26-12-14-27(15-13-26)24(28)19-16-20(22(30-3)23(31-4)21(19)29-2)32-18-8-6-17(7-9-18)10-11-25;;/h6-9,16H,5,10-15,25H2,1-4H3;2*1H
InChIKeyHAQHVMKNQVGYHY-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.63
Rot. Bonds9

About [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride

[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 171991868) has the molecular formula C24H35Cl2N3O5 and a molecular weight of 516.47 g/mol. Its IUPAC name is [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID171991868
Molecular FormulaC24H35Cl2N3O5
Molecular Weight516.47 g/mol
Exact Mass515.20
IUPAC Name[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
SMILESCCN1CCN(C(=O)c2cc(Oc3ccc(CCN)cc3)c(OC)c(OC)c2OC)CC1.Cl.Cl
InChIInChI=1S/C24H33N3O5.2ClH/c1-5-26-12-14-27(15-13-26)24(28)19-16-20(22(30-3)23(31-4)21(19)29-2)32-18-8-6-17(7-9-18)10-11-25;;/h6-9,16H,5,10-15,25H2,1-4H3;2*1H
InChIKeyHAQHVMKNQVGYHY-UHFFFAOYSA-N
XLogP3.63
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 172911619
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone
CID 171389734
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 171386046
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone
CID 172658198
5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride
CID 171992013
5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(1-methylcyclopentyl)benzamide
CID 171916109
5-[4-(2-aminoethyl)phenoxy]-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4-trimethoxybenzamide
CID 171388001
5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide
CID 171910548
(4-ethylpiperazin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 25236189
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171388740
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 171912406
(3-bromo-5-ethyl-2-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 50882665

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride (CID 171991868) is [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride is CCN1CCN(C(=O)c2cc(Oc3ccc(CCN)cc3)c(OC)c(OC)c2OC)CC1.Cl.Cl.
What is the InChIKey of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is HAQHVMKNQVGYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5.2ClH/c1-5-26-12-14-27(15-13-26)24(28)19-16-20(22(30-3)23(31-4)21(19)29-2)32-18-8-6-17(7-9-18)10-11-25;;/h6-9,16H,5,10-15,25H2,1-4H3;2*1H.
What are the key properties of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride?
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 516.47 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 171991868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).