1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol

C23H33N3O5 — CID 110185865

IUPAC1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
SMILESCOc1cc(OCC(O)CN2CCN(c3ccccc3CN)CC2)cc(OC)c1OC
InChIInChI=1S/C23H33N3O5/c1-28-21-12-19(13-22(29-2)23(21)30-3)31-16-18(27)15-25-8-10-26(11-9-25)20-7-5-4-6-17(20)14-24/h4-7,12-13,18,27H,8-11,14-16,24H2,1-3H3
InChIKeyCFZRSYOOKWNPEL-UHFFFAOYSA-N
MW431.53 g/mol
LogP1.73
Rot. Bonds10

About 1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol

1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol (PubChem CID 110185865) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
PubChem CID110185865
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
SMILESCOc1cc(OCC(O)CN2CCN(c3ccccc3CN)CC2)cc(OC)c1OC
InChIInChI=1S/C23H33N3O5/c1-28-21-12-19(13-22(29-2)23(21)30-3)31-16-18(27)15-25-8-10-26(11-9-25)20-7-5-4-6-17(20)14-24/h4-7,12-13,18,27H,8-11,14-16,24H2,1-3H3
InChIKeyCFZRSYOOKWNPEL-UHFFFAOYSA-N
XLogP1.73
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride
CID 45261253
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
1-(3,5-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 5182260
[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate
CID 110183536
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-2-ol
CID 20535825
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 15634210
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol dichloride
CID 21237473
[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3671492
1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16807037
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1324667

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol (CID 110185865) is 1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol is COc1cc(OCC(O)CN2CCN(c3ccccc3CN)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol?
The InChIKey is CFZRSYOOKWNPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-28-21-12-19(13-22(29-2)23(21)30-3)31-16-18(27)15-25-8-10-26(11-9-25)20-7-5-4-6-17(20)14-24/h4-7,12-13,18,27H,8-11,14-16,24H2,1-3H3.
What are the key properties of 1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol?
1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol has a molecular weight of 431.53 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 110185865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).