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

C24H38N6O — CID 111936499

IUPAC1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCC(CC)C(CN/C(=N\C)NCc1cccc(Cn2cccn2)c1)N1CCOCC1
InChIInChI=1S/C24H38N6O/c1-4-22(5-2)23(29-12-14-31-15-13-29)18-27-24(25-3)26-17-20-8-6-9-21(16-20)19-30-11-7-10-28-30/h6-11,16,22-23H,4-5,12-15,17-19H2,1-3H3,(H2,25,26,27)
InChIKeyDHJPYUPXXJIMER-UHFFFAOYSA-N
MW426.61 g/mol
LogP2.73
Rot. Bonds10

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

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111936499) has the molecular formula C24H38N6O and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111936499
Molecular FormulaC24H38N6O
Molecular Weight426.61 g/mol
Exact Mass426.31
IUPAC Name1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCC(CC)C(CN/C(=N\C)NCc1cccc(Cn2cccn2)c1)N1CCOCC1
InChIInChI=1S/C24H38N6O/c1-4-22(5-2)23(29-12-14-31-15-13-29)18-27-24(25-3)26-17-20-8-6-9-21(16-20)19-30-11-7-10-28-30/h6-11,16,22-23H,4-5,12-15,17-19H2,1-3H3,(H2,25,26,27)
InChIKeyDHJPYUPXXJIMER-UHFFFAOYSA-N
XLogP2.73
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.73
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-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111936498
1-benzyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 110954798
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111375235
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111936681
3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111936698
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111004492
N-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111936249
1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110955028
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111843746
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904295
2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111936365
2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111936364

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111936499) is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCC(CC)C(CN/C(=N\C)NCc1cccc(Cn2cccn2)c1)N1CCOCC1.
What is the InChIKey of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is DHJPYUPXXJIMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O/c1-4-22(5-2)23(29-12-14-31-15-13-29)18-27-24(25-3)26-17-20-8-6-9-21(16-20)19-30-11-7-10-28-30/h6-11,16,22-23H,4-5,12-15,17-19H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 426.61 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111936499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).