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

C21H32N6O — CID 111022029

IUPAC1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(C)N1CCOCC1
InChIInChI=1S/C21H32N6O/c1-3-22-21(23-15-18(2)26-11-13-28-14-12-26)24-16-19-7-4-5-8-20(19)17-27-10-6-9-25-27/h4-10,18H,3,11-17H2,1-2H3,(H2,22,23,24)
InChIKeyVKMYHICUOHXYQU-UHFFFAOYSA-N
MW384.53 g/mol
LogP1.71
Rot. Bonds8

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

1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111022029) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111022029
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(C)N1CCOCC1
InChIInChI=1S/C21H32N6O/c1-3-22-21(23-15-18(2)26-11-13-28-14-12-26)24-16-19-7-4-5-8-20(19)17-27-10-6-9-25-27/h4-10,18H,3,11-17H2,1-2H3,(H2,22,23,24)
InChIKeyVKMYHICUOHXYQU-UHFFFAOYSA-N
XLogP1.71
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.71
H-Bond Donors ≤ 52
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-methylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111179235
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849615
1-[2-(diethylamino)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851300
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375532
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111020831
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022014
1-ethyl-3-[2-(4-methylpiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375512
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111373892
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020735
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851311
1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125273
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022048

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111022029) is 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(C)N1CCOCC1.
What is the InChIKey of 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is VKMYHICUOHXYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-3-22-21(23-15-18(2)26-11-13-28-14-12-26)24-16-19-7-4-5-8-20(19)17-27-10-6-9-25-27/h4-10,18H,3,11-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 384.53 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111022029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).