[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone

C25H34N2O5 — CID 171386046

IUPAC[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
SMILESCOc1c(Oc2ccc(CCN)cc2)cc(C(=O)N2[C@H](C)CCC[C@@H]2C)c(OC)c1OC
InChIInChI=1S/C25H34N2O5/c1-16-7-6-8-17(2)27(16)25(28)20-15-21(23(30-4)24(31-5)22(20)29-3)32-19-11-9-18(10-12-19)13-14-26/h9-12,15-17H,6-8,13-14,26H2,1-5H3/t16-,17+
InChIKeyKUXQTKKTFTUKET-CALCHBBNSA-N
MW442.56 g/mol
LogP4.41
Rot. Bonds8

About [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone

[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 171386046) 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]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID171386046
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
SMILESCOc1c(Oc2ccc(CCN)cc2)cc(C(=O)N2[C@H](C)CCC[C@@H]2C)c(OC)c1OC
InChIInChI=1S/C25H34N2O5/c1-16-7-6-8-17(2)27(16)25(28)20-15-21(23(30-4)24(31-5)22(20)29-3)32-19-11-9-18(10-12-19)13-14-26/h9-12,15-17H,6-8,13-14,26H2,1-5H3/t16-,17+
InChIKeyKUXQTKKTFTUKET-CALCHBBNSA-N
XLogP4.41
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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

Analyze [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone with MolForge

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Related Compounds

[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)-2-methylpiperazin-1-yl]methanone
CID 172658198
[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]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 171991868
5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(1-methylcyclopentyl)benzamide
CID 171916109
5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide
CID 171912488
5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide
CID 172674388
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]-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4-trimethoxybenzamide
CID 171388001
5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 171386529
5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide
CID 171910793
5-[4-(2-aminoethyl)phenoxy]-N-(3-chlorophenyl)-2,3,4-trimethoxybenzamide
CID 171910011

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone (CID 171386046) is [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone is COc1c(Oc2ccc(CCN)cc2)cc(C(=O)N2[C@H](C)CCC[C@@H]2C)c(OC)c1OC.
What is the InChIKey of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is KUXQTKKTFTUKET-CALCHBBNSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-16-7-6-8-17(2)27(16)25(28)20-15-21(23(30-4)24(31-5)22(20)29-3)32-19-11-9-18(10-12-19)13-14-26/h9-12,15-17H,6-8,13-14,26H2,1-5H3/t16-,17+.
What are the key properties of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone?
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 442.56 g/mol, XLogP of 4.41, 8 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]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 171386046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).