1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C23H36N6O2 — CID 111952977

IUPAC1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCCN1CCOCC1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C23H36N6O2/c1-5-24-23(26-17-21-18(2)27-28(4)19(21)3)25-16-20-8-6-7-9-22(20)31-15-12-29-10-13-30-14-11-29/h6-9H,5,10-17H2,1-4H3,(H2,24,25,26)
InChIKeyOBRUCKCEPYGIKJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.00
Rot. Bonds9

About 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111952977) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111952977
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCCN1CCOCC1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C23H36N6O2/c1-5-24-23(26-17-21-18(2)27-28(4)19(21)3)25-16-20-8-6-7-9-22(20)31-15-12-29-10-13-30-14-11-29/h6-9H,5,10-17H2,1-4H3,(H2,24,25,26)
InChIKeyOBRUCKCEPYGIKJ-UHFFFAOYSA-N
XLogP2.00
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952976
1,3-diethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110918578
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111360924
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propylguanidine
CID 111228035
1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953235
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417236
1-ethyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941105
1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374064
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946008
1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951805
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111665814
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111388149

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111952977) is 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1ccccc1OCCN1CCOCC1)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is OBRUCKCEPYGIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-5-24-23(26-17-21-18(2)27-28(4)19(21)3)25-16-20-8-6-7-9-22(20)31-15-12-29-10-13-30-14-11-29/h6-9H,5,10-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 428.58 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111952977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).