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

C24H33ClN2O5 — CID 172911619

IUPAC[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCCC1CCN(C(=O)c2cc(Oc3ccc(CCN)cc3)c(OC)c(OC)c2OC)C1.Cl
InChIInChI=1S/C24H32N2O5.ClH/c1-5-16-11-13-26(15-16)24(27)19-14-20(22(29-3)23(30-4)21(19)28-2)31-18-8-6-17(7-9-18)10-12-25;/h6-9,14,16H,5,10-13,15,25H2,1-4H3;1H
InChIKeySGAGPQYQXLPMCF-UHFFFAOYSA-N
MW464.99 g/mol
LogP4.30
Rot. Bonds9

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

[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 172911619) has the molecular formula C24H33ClN2O5 and a molecular weight of 464.99 g/mol. Its IUPAC name is [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID172911619
Molecular FormulaC24H33ClN2O5
Molecular Weight464.99 g/mol
Exact Mass464.21
IUPAC Name[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCCC1CCN(C(=O)c2cc(Oc3ccc(CCN)cc3)c(OC)c(OC)c2OC)C1.Cl
InChIInChI=1S/C24H32N2O5.ClH/c1-5-16-11-13-26(15-16)24(27)19-14-20(22(29-3)23(30-4)21(19)28-2)31-18-8-6-17(7-9-18)10-12-25;/h6-9,14,16H,5,10-13,15,25H2,1-4H3;1H
InChIKeySGAGPQYQXLPMCF-UHFFFAOYSA-N
XLogP4.30
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 171991868
[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]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride
CID 171992013
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 171388917
5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide
CID 171912488
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 62069454
5-[4-(2-aminoethyl)phenoxy]-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4-trimethoxybenzamide
CID 171388001
5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(1-methylcyclopentyl)benzamide
CID 171916109
5-[4-(2-aminoethyl)phenoxy]-N-[(4-chlorophenyl)methyl]-2,3,4-trimethoxybenzamide
CID 171386506
methyl 1-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]piperidine-4-carboxylate;hydrochloride
CID 171991943
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119485177

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride (CID 172911619) is [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride is CCC1CCN(C(=O)c2cc(Oc3ccc(CCN)cc3)c(OC)c(OC)c2OC)C1.Cl.
What is the InChIKey of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is SGAGPQYQXLPMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5.ClH/c1-5-16-11-13-26(15-16)24(27)19-14-20(22(29-3)23(30-4)21(19)28-2)31-18-8-6-17(7-9-18)10-12-25;/h6-9,14,16H,5,10-13,15,25H2,1-4H3;1H.
What are the key properties of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride?
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 464.99 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 172911619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).