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

C23H31N3O5 — CID 172658198

IUPAC[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESCOc1c(Oc2ccc(CCN)cc2)cc(C(=O)N2CCNC[C@H]2C)c(OC)c1OC
InChIInChI=1S/C23H31N3O5/c1-15-14-25-11-12-26(15)23(27)18-13-19(21(29-3)22(30-4)20(18)28-2)31-17-7-5-16(6-8-17)9-10-24/h5-8,13,15,25H,9-12,14,24H2,1-4H3/t15-/m1/s1
InChIKeyYKZRBCXWCDBOCQ-OAHLLOKOSA-N
MW429.52 g/mol
LogP2.44
Rot. Bonds8

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

[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone (PubChem CID 172658198) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone
PubChem CID172658198
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESCOc1c(Oc2ccc(CCN)cc2)cc(C(=O)N2CCNC[C@H]2C)c(OC)c1OC
InChIInChI=1S/C23H31N3O5/c1-15-14-25-11-12-26(15)23(27)18-13-19(21(29-3)22(30-4)20(18)28-2)31-17-7-5-16(6-8-17)9-10-24/h5-8,13,15,25H,9-12,14,24H2,1-4H3/t15-/m1/s1
InChIKeyYKZRBCXWCDBOCQ-OAHLLOKOSA-N
XLogP2.44
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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]-(2-ethylpiperidin-1-yl)methanone
CID 171389734
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 172911619
(2,3-dimethoxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672070
(2-hydroxy-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755155
5-[4-(2-aminoethyl)phenoxy]-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4-trimethoxybenzamide
CID 171388001
(2,6-dimethoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755447
5-[4-(2-aminoethyl)phenoxy]-N-[(4-chlorophenyl)methyl]-2,3,4-trimethoxybenzamide
CID 171386506
5-[4-(2-aminoethyl)phenoxy]-N-(2,4-difluorophenyl)-2,3,4-trimethoxybenzamide
CID 171908519
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705101
(2,5-difluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705670
(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone (CID 172658198) is [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone is COc1c(Oc2ccc(CCN)cc2)cc(C(=O)N2CCNC[C@H]2C)c(OC)c1OC.
What is the InChIKey of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone?
The InChIKey is YKZRBCXWCDBOCQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-15-14-25-11-12-26(15)23(27)18-13-19(21(29-3)22(30-4)20(18)28-2)31-17-7-5-16(6-8-17)9-10-24/h5-8,13,15,25H,9-12,14,24H2,1-4H3/t15-/m1/s1.
What are the key properties of [5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone?
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone has a molecular weight of 429.52 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 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]-[(2R)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 172658198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).