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

C21H27N5O2 — CID 111842226

IUPAC1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCOc1ccc(C/N=C(\NCCCn2cccn2)NCCc2ccco2)cc1
InChIInChI=1S/C21H27N5O2/c1-27-19-8-6-18(7-9-19)17-24-21(23-13-10-20-5-2-16-28-20)22-11-3-14-26-15-4-12-25-26/h2,4-9,12,15-16H,3,10-11,13-14,17H2,1H3,(H2,22,23,24)
InChIKeyVRHMRABUEYWUJF-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.85
Rot. Bonds10

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

1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111842226) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111842226
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCOc1ccc(C/N=C(\NCCCn2cccn2)NCCc2ccco2)cc1
InChIInChI=1S/C21H27N5O2/c1-27-19-8-6-18(7-9-19)17-24-21(23-13-10-20-5-2-16-28-20)22-11-3-14-26-15-4-12-25-26/h2,4-9,12,15-16H,3,10-11,13-14,17H2,1H3,(H2,22,23,24)
InChIKeyVRHMRABUEYWUJF-UHFFFAOYSA-N
XLogP2.85
TPSA76.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.85
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-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842082
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-[2-(furan-2-yl)ethyl]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842084
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111769882
1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111356517
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111353481
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
CID 110051073
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111751311
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111353512
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-propylguanidine
CID 111541292
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904313

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111842226) is 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is COc1ccc(C/N=C(\NCCCn2cccn2)NCCc2ccco2)cc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is VRHMRABUEYWUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-27-19-8-6-18(7-9-19)17-24-21(23-13-10-20-5-2-16-28-20)22-11-3-14-26-15-4-12-25-26/h2,4-9,12,15-16H,3,10-11,13-14,17H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 381.48 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111842226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).