1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine

C21H33N5O2 — CID 111970692

IUPAC1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NCCOCCC(C)C
InChIInChI=1S/C21H33N5O2/c1-5-22-21(23-12-15-28-14-11-17(2)3)24-16-18-10-13-26(25-18)19-6-8-20(27-4)9-7-19/h6-10,13,17H,5,11-12,14-16H2,1-4H3,(H2,22,23,24)
InChIKeyPUONPUKJLKZXIQ-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.00
Rot. Bonds11

About 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine

1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 111970692) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID111970692
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NCCOCCC(C)C
InChIInChI=1S/C21H33N5O2/c1-5-22-21(23-12-15-28-14-11-17(2)3)24-16-18-10-13-26(25-18)19-6-8-20(27-4)9-7-19/h6-10,13,17H,5,11-12,14-16H2,1-4H3,(H2,22,23,24)
InChIKeyPUONPUKJLKZXIQ-UHFFFAOYSA-N
XLogP3.00
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111169936
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000418
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651646
N-[2-[[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927075
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111353695
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932343
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643149
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407432
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586729
1-ethyl-3-(furan-2-ylmethyl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 110937213
1-cyclohexyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 110957013
(3R)-N-ethyl-3-hydroxy-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111550922

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine (CID 111970692) is 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine is CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NCCOCCC(C)C.
What is the InChIKey of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is PUONPUKJLKZXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-5-22-21(23-12-15-28-14-11-17(2)3)24-16-18-10-13-26(25-18)19-6-8-20(27-4)9-7-19/h6-10,13,17H,5,11-12,14-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine?
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 111970692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).