1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

C20H31N7O2 — CID 111399321

IUPAC1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H31N7O2/c1-21-19(22-8-4-15-28-17-18-5-2-16-29-18)23-9-10-26-11-13-27(14-12-26)20-24-6-3-7-25-20/h2-3,5-7,16H,4,8-15,17H2,1H3,(H2,21,22,23)
InChIKeyZTHCAMGVTHXIBE-UHFFFAOYSA-N
MW401.52 g/mol
LogP0.96
Rot. Bonds10

About 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111399321) has the molecular formula C20H31N7O2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
PubChem CID111399321
Molecular FormulaC20H31N7O2
Molecular Weight401.52 g/mol
Exact Mass401.25
IUPAC Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H31N7O2/c1-21-19(22-8-4-15-28-17-18-5-2-16-29-18)23-9-10-26-11-13-27(14-12-26)20-24-6-3-7-25-20/h2-3,5-7,16H,4,8-15,17H2,1H3,(H2,21,22,23)
InChIKeyZTHCAMGVTHXIBE-UHFFFAOYSA-N
XLogP0.96
TPSA91.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111398783
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398810
1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304
1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111240406
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111648364
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111408458
1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111397526
1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111399317
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193007
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-(2-ethoxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111896591
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111768409

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (CID 111399321) is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is C/N=C(\NCCCOCc1ccco1)NCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is ZTHCAMGVTHXIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2/c1-21-19(22-8-4-15-28-17-18-5-2-16-29-18)23-9-10-26-11-13-27(14-12-26)20-24-6-3-7-25-20/h2-3,5-7,16H,4,8-15,17H2,1H3,(H2,21,22,23).
What are the key properties of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 401.52 g/mol, XLogP of 0.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111399321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).