1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine

C20H30FN5O — CID 109404403

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C20H30FN5O/c1-6-18-17(19(7-2)26(5)25-18)13-24-20(22-4)23-12-14(3)27-16-10-8-9-15(21)11-16/h8-11,14H,6-7,12-13H2,1-5H3,(H2,22,23,24)
InChIKeyMEPPLOYKQSQELK-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.82
Rot. Bonds8

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 109404403) has the molecular formula C20H30FN5O and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID109404403
Molecular FormulaC20H30FN5O
Molecular Weight375.49 g/mol
Exact Mass375.24
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C20H30FN5O/c1-6-18-17(19(7-2)26(5)25-18)13-24-20(22-4)23-12-14(3)27-16-10-8-9-15(21)11-16/h8-11,14H,6-7,12-13H2,1-5H3,(H2,22,23,24)
InChIKeyMEPPLOYKQSQELK-UHFFFAOYSA-N
XLogP2.82
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.82
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 109404444
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 109404455
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111681476
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109401742
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 109404405
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111680912
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004
1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111681765

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine (CID 109404403) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine is CCc1nn(C)c(CC)c1CN/C(=N\C)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is MEPPLOYKQSQELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O/c1-6-18-17(19(7-2)26(5)25-18)13-24-20(22-4)23-12-14(3)27-16-10-8-9-15(21)11-16/h8-11,14H,6-7,12-13H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 375.49 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 109404403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).