1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

C23H35N5OS — CID 109420340

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCN(C)CC2)cc1)NCC(C)(O)c1cccs1
InChIInChI=1S/C23H35N5OS/c1-4-24-22(26-18-23(2,29)21-6-5-15-30-21)25-16-19-7-9-20(10-8-19)17-28-13-11-27(3)12-14-28/h5-10,15,29H,4,11-14,16-18H2,1-3H3,(H2,24,25,26)
InChIKeyFLPHAJSSQXGQHY-UHFFFAOYSA-N
MW429.63 g/mol
LogP2.46
Rot. Bonds8

About 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 109420340) has the molecular formula C23H35N5OS and a molecular weight of 429.63 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID109420340
Molecular FormulaC23H35N5OS
Molecular Weight429.63 g/mol
Exact Mass429.26
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCN(C)CC2)cc1)NCC(C)(O)c1cccs1
InChIInChI=1S/C23H35N5OS/c1-4-24-22(26-18-23(2,29)21-6-5-15-30-21)25-16-19-7-9-20(10-8-19)17-28-13-11-27(3)12-14-28/h5-10,15,29H,4,11-14,16-18H2,1-3H3,(H2,24,25,26)
InChIKeyFLPHAJSSQXGQHY-UHFFFAOYSA-N
XLogP2.46
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 109419716
1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111582172
1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915049
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419607
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109420165
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419293
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418882
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111226222
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351158
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420635
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419752

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (CID 109420340) is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCN(C)CC2)cc1)NCC(C)(O)c1cccs1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is FLPHAJSSQXGQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5OS/c1-4-24-22(26-18-23(2,29)21-6-5-15-30-21)25-16-19-7-9-20(10-8-19)17-28-13-11-27(3)12-14-28/h5-10,15,29H,4,11-14,16-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 429.63 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 109420340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).