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

C25H34N2O5 — CID 171389734

IUPAC[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1cc(Oc2ccc(CCN)cc2)c(OC)c(OC)c1OC
InChIInChI=1S/C25H34N2O5/c1-5-18-8-6-7-15-27(18)25(28)20-16-21(23(30-3)24(31-4)22(20)29-2)32-19-11-9-17(10-12-19)13-14-26/h9-12,16,18H,5-8,13-15,26H2,1-4H3
InChIKeyZJYCGWXVWXPPIV-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.41
Rot. Bonds9

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

[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone (PubChem CID 171389734) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone
PubChem CID171389734
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1cc(Oc2ccc(CCN)cc2)c(OC)c(OC)c1OC
InChIInChI=1S/C25H34N2O5/c1-5-18-8-6-7-15-27(18)25(28)20-16-21(23(30-3)24(31-4)22(20)29-2)32-19-11-9-17(10-12-19)13-14-26/h9-12,16,18H,5-8,13-15,26H2,1-4H3
InChIKeyZJYCGWXVWXPPIV-UHFFFAOYSA-N
XLogP4.41
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 172911619
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone
CID 172658198
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 171991868
5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide
CID 171912488
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]-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 171991929
(2,4-diaminophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 61095162
(2,6-dimethoxyphenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 683288
(4-amino-3-methoxyphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 104782396

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone?
The IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone (CID 171389734) is [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone is CCC1CCCCN1C(=O)c1cc(Oc2ccc(CCN)cc2)c(OC)c(OC)c1OC.
What is the InChIKey of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone?
The InChIKey is ZJYCGWXVWXPPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-5-18-8-6-7-15-27(18)25(28)20-16-21(23(30-3)24(31-4)22(20)29-2)32-19-11-9-17(10-12-19)13-14-26/h9-12,16,18H,5-8,13-15,26H2,1-4H3.
What are the key properties of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone?
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone has a molecular weight of 442.56 g/mol, XLogP of 4.41, 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]-(2-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 171389734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).