1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine

C16H22FN5O — CID 111683906

IUPAC1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccn[nH]1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C16H22FN5O/c1-3-18-16(20-11-13-8-9-21-22-13)19-10-12(2)23-15-7-5-4-6-14(15)17/h4-9,12H,3,10-11H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeyVPNXQYPLHFAGRC-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.07
Rot. Bonds7

About 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine

1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine (PubChem CID 111683906) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
PubChem CID111683906
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccn[nH]1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C16H22FN5O/c1-3-18-16(20-11-13-8-9-21-22-13)19-10-12(2)23-15-7-5-4-6-14(15)17/h4-9,12H,3,10-11H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeyVPNXQYPLHFAGRC-UHFFFAOYSA-N
XLogP2.07
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111686305
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111679038
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111679037
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111684844
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685110
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111684529
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111684991
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111683936
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111684559
4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111684690
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111683938
2-[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111684646

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine (CID 111683906) is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine is CCN/C(=N\Cc1ccn[nH]1)NCC(C)Oc1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
The InChIKey is VPNXQYPLHFAGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-3-18-16(20-11-13-8-9-21-22-13)19-10-12(2)23-15-7-5-4-6-14(15)17/h4-9,12H,3,10-11H2,1-2H3,(H,21,22)(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine has a molecular weight of 319.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 111683906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).