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

C25H33N5O — CID 111852210

IUPAC1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCCOCc1ccccc1
InChIInChI=1S/C25H33N5O/c1-2-26-25(27-15-8-9-18-31-21-22-11-4-3-5-12-22)28-19-23-13-6-7-14-24(23)20-30-17-10-16-29-30/h3-7,10-14,16-17H,2,8-9,15,18-21H2,1H3,(H2,26,27,28)
InChIKeyNHBGQXJWXZIEPS-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.98
Rot. Bonds12

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

1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111852210) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111852210
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCCOCc1ccccc1
InChIInChI=1S/C25H33N5O/c1-2-26-25(27-15-8-9-18-31-21-22-11-4-3-5-12-22)28-19-23-13-6-7-14-24(23)20-30-17-10-16-29-30/h3-7,10-14,16-17H,2,8-9,15,18-21H2,1H3,(H2,26,27,28)
InChIKeyNHBGQXJWXZIEPS-UHFFFAOYSA-N
XLogP3.98
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-butoxyethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851676
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694051
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111390541
methyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111851222
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111850701
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111224826
ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111851225
1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111667774
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111708386
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851510
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111850987

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111852210) is 1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCCOCc1ccccc1.
What is the InChIKey of 1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is NHBGQXJWXZIEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-2-26-25(27-15-8-9-18-31-21-22-11-4-3-5-12-22)28-19-23-13-6-7-14-24(23)20-30-17-10-16-29-30/h3-7,10-14,16-17H,2,8-9,15,18-21H2,1H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 419.57 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111852210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).