1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

C20H26IN5O2 — CID 111399120

IUPAC1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCc1ncc(-c2ccccc2)[nH]1.I
InChIInChI=1S/C20H25N5O2.HI/c1-21-20(22-10-6-11-26-15-17-9-5-12-27-17)24-14-19-23-13-18(25-19)16-7-3-2-4-8-16;/h2-5,7-9,12-13H,6,10-11,14-15H2,1H3,(H,23,25)(H2,21,22,24);1H
InChIKeyKVKYXYURXOSONC-UHFFFAOYSA-N
MW495.37 g/mol
LogP3.56
Rot. Bonds9

About 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111399120) has the molecular formula C20H26IN5O2 and a molecular weight of 495.37 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111399120
Molecular FormulaC20H26IN5O2
Molecular Weight495.37 g/mol
Exact Mass495.11
IUPAC Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCc1ncc(-c2ccccc2)[nH]1.I
InChIInChI=1S/C20H25N5O2.HI/c1-21-20(22-10-6-11-26-15-17-9-5-12-27-17)24-14-19-23-13-18(25-19)16-7-3-2-4-8-16;/h2-5,7-9,12-13H,6,10-11,14-15H2,1H3,(H,23,25)(H2,21,22,24);1H
InChIKeyKVKYXYURXOSONC-UHFFFAOYSA-N
XLogP3.56
TPSA87.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 53.56
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111224734
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111405093
1-(2-methoxyethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 110942436
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552721
2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111628244
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111577148
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193007
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111399127
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
2-methyl-1-(2-methylsulfanylethyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111344559

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (CID 111399120) is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCc1ncc(-c2ccccc2)[nH]1.I.
What is the InChIKey of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is KVKYXYURXOSONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.HI/c1-21-20(22-10-6-11-26-15-17-9-5-12-27-17)24-14-19-23-13-18(25-19)16-7-3-2-4-8-16;/h2-5,7-9,12-13H,6,10-11,14-15H2,1H3,(H,23,25)(H2,21,22,24);1H.
What are the key properties of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 495.37 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111399120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).