2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

C22H34N4OS — CID 109419752

IUPAC2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(CN(CC)CC)c1)NCC(C)(O)c1cccs1
InChIInChI=1S/C22H34N4OS/c1-5-23-21(25-17-22(4,27)20-12-9-13-28-20)24-15-18-10-8-11-19(14-18)16-26(6-2)7-3/h8-14,27H,5-7,15-17H2,1-4H3,(H2,23,24,25)
InChIKeyMDVZYPALTYCLTI-UHFFFAOYSA-N
MW402.61 g/mol
LogP3.55
Rot. Bonds10

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

2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (PubChem CID 109419752) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
PubChem CID109419752
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC Name2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(CN(CC)CC)c1)NCC(C)(O)c1cccs1
InChIInChI=1S/C22H34N4OS/c1-5-23-21(25-17-22(4,27)20-12-9-13-28-20)24-15-18-10-8-11-19(14-18)16-26(6-2)7-3/h8-14,27H,5-7,15-17H2,1-4H3,(H2,23,24,25)
InChIKeyMDVZYPALTYCLTI-UHFFFAOYSA-N
XLogP3.55
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654802
N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109420345
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide
CID 109419205
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419293
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419992
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109420165
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 109420401
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419375
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418882
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 109419716
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418128

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (CID 109419752) is 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\Cc1cccc(CN(CC)CC)c1)NCC(C)(O)c1cccs1.
What is the InChIKey of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is MDVZYPALTYCLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-5-23-21(25-17-22(4,27)20-12-9-13-28-20)24-15-18-10-8-11-19(14-18)16-26(6-2)7-3/h8-14,27H,5-7,15-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 402.61 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 109419752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).