3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol

C20H29FN4O3 — CID 90741159

IUPAC3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCOc1c(F)cccc1N1CCN(CCCn2c(O)cc(N(C)C)c2O)CC1
InChIInChI=1S/C20H29FN4O3/c1-22(2)17-14-18(26)25(20(17)27)9-5-8-23-10-12-24(13-11-23)16-7-4-6-15(21)19(16)28-3/h4,6-7,14,26-27H,5,8-13H2,1-3H3
InChIKeyFUGPEICPGHNWJP-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.33
Rot. Bonds7

About 3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol

3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol (PubChem CID 90741159) has the molecular formula C20H29FN4O3 and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
PubChem CID90741159
Molecular FormulaC20H29FN4O3
Molecular Weight392.48 g/mol
Exact Mass392.22
IUPAC Name3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCOc1c(F)cccc1N1CCN(CCCn2c(O)cc(N(C)C)c2O)CC1
InChIInChI=1S/C20H29FN4O3/c1-22(2)17-14-18(26)25(20(17)27)9-5-8-23-10-12-24(13-11-23)16-7-4-6-15(21)19(16)28-3/h4,6-7,14,26-27H,5,8-13H2,1-3H3
InChIKeyFUGPEICPGHNWJP-UHFFFAOYSA-N
XLogP2.33
TPSA64.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]pyrrole-2,5-diol
CID 53781153
1-[2-(2,3-Diamino-5-fluorophenoxy)ethyl]pyrrole-2,5-diol
CID 53767008
1-[(6-Fluoro-2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 53852446
1-[(6-Fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 54285918
1-[3-[4-(3-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90692423
3-[Cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90694357
1-[3-[4-(5-Fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90695681
1-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 90696305
1-[3-[4-(5-Fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90713876
3-(Cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90715106
3-(Cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90724070
1-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
CID 90728608

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The IUPAC name of 3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol (CID 90741159) is 3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The canonical SMILES for 3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol is COc1c(F)cccc1N1CCN(CCCn2c(O)cc(N(C)C)c2O)CC1.
What is the InChIKey of 3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The InChIKey is FUGPEICPGHNWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O3/c1-22(2)17-14-18(26)25(20(17)27)9-5-8-23-10-12-24(13-11-23)16-7-4-6-15(21)19(16)28-3/h4,6-7,14,26-27H,5,8-13H2,1-3H3.
What are the key properties of 3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol has a molecular weight of 392.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol is sourced from PubChem (CID 90741159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).