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

C21H34N6O2 — CID 111651646

IUPAC1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NCCN(C)CCCOC
InChIInChI=1S/C21H34N6O2/c1-5-22-21(23-12-15-26(2)13-6-16-28-3)24-17-18-11-14-27(25-18)19-7-9-20(29-4)10-8-19/h7-11,14H,5-6,12-13,15-17H2,1-4H3,(H2,22,23,24)
InChIKeyBDXYRPWFMYSESJ-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.90
Rot. Bonds12

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

1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (PubChem CID 111651646) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
PubChem CID111651646
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NCCN(C)CCCOC
InChIInChI=1S/C21H34N6O2/c1-5-22-21(23-12-15-26(2)13-6-16-28-3)24-17-18-11-14-27(25-18)19-7-9-20(29-4)10-8-19/h7-11,14H,5-6,12-13,15-17H2,1-4H3,(H2,22,23,24)
InChIKeyBDXYRPWFMYSESJ-UHFFFAOYSA-N
XLogP1.90
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970692
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-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460561
N-[2-[[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927075
1-butyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine
CID 111158879
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-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651099
1-ethyl-3-(furan-2-ylmethyl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 110937213

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (CID 111651646) is 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NCCN(C)CCCOC.
What is the InChIKey of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The InChIKey is BDXYRPWFMYSESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-5-22-21(23-12-15-26(2)13-6-16-28-3)24-17-18-11-14-27(25-18)19-7-9-20(29-4)10-8-19/h7-11,14H,5-6,12-13,15-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine has a molecular weight of 402.54 g/mol, XLogP of 1.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxypropyl(methyl)amino]ethyl]guanidine is sourced from PubChem (CID 111651646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).