1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C23H34N4OS — CID 111582172

IUPAC1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCC(C)(C)c1cccs1
InChIInChI=1S/C23H34N4OS/c1-4-24-22(26-18-23(2,3)21-6-5-15-29-21)25-16-19-7-9-20(10-8-19)17-27-11-13-28-14-12-27/h5-10,15H,4,11-14,16-18H2,1-3H3,(H2,24,25,26)
InChIKeyPBAWKYVUYXUGMC-UHFFFAOYSA-N
MW414.62 g/mol
LogP3.61
Rot. Bonds8

About 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111582172) has the molecular formula C23H34N4OS and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111582172
Molecular FormulaC23H34N4OS
Molecular Weight414.62 g/mol
Exact Mass414.25
IUPAC Name1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCC(C)(C)c1cccs1
InChIInChI=1S/C23H34N4OS/c1-4-24-22(26-18-23(2,3)21-6-5-15-29-21)25-16-19-7-9-20(10-8-19)17-27-11-13-28-14-12-27/h5-10,15H,4,11-14,16-18H2,1-3H3,(H2,24,25,26)
InChIKeyPBAWKYVUYXUGMC-UHFFFAOYSA-N
XLogP3.61
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 53.61
H-Bond Donors ≤ 52
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

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 109420340
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349627
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581880
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582442
1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111582383
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658095
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111581927
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111657280
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111132165
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111848824
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111002315
1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111161915

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111582172) is 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCC(C)(C)c1cccs1.
What is the InChIKey of 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is PBAWKYVUYXUGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4OS/c1-4-24-22(26-18-23(2,3)21-6-5-15-29-21)25-16-19-7-9-20(10-8-19)17-27-11-13-28-14-12-27/h5-10,15H,4,11-14,16-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 414.62 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111582172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).