1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

C20H32N6O2S — CID 111656472

IUPAC1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C20H32N6O2S/c1-4-21-19(23-15-20(2,27)16-12-24-25(3)14-16)22-13-17(18-6-5-11-29-18)26-7-9-28-10-8-26/h5-6,11-12,14,17,27H,4,7-10,13,15H2,1-3H3,(H2,21,22,23)
InChIKeyLUSQQXKBCFMCFS-UHFFFAOYSA-N
MW420.58 g/mol
LogP1.32
Rot. Bonds8

About 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111656472) has the molecular formula C20H32N6O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111656472
Molecular FormulaC20H32N6O2S
Molecular Weight420.58 g/mol
Exact Mass420.23
IUPAC Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C20H32N6O2S/c1-4-21-19(23-15-20(2,27)16-12-24-25(3)14-16)22-13-17(18-6-5-11-29-18)26-7-9-28-10-8-26/h5-6,11-12,14,17,27H,4,7-10,13,15H2,1-3H3,(H2,21,22,23)
InChIKeyLUSQQXKBCFMCFS-UHFFFAOYSA-N
XLogP1.32
TPSA86.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-2-(2-hydroxy-2-phenylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109417477
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111514273
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111658033
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284840
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111606959
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111660875
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111606958
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284199
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 109418923
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284728
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284748

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111656472) is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is LUSQQXKBCFMCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2S/c1-4-21-19(23-15-20(2,27)16-12-24-25(3)14-16)22-13-17(18-6-5-11-29-18)26-7-9-28-10-8-26/h5-6,11-12,14,17,27H,4,7-10,13,15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 420.58 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111656472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).