1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C26H30IN5O2 — CID 111981220

IUPAC1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCc1ccccc1CN(C)Cc1ccco1.I
InChIInChI=1S/C26H29N5O2.HI/c1-27-26(29-16-23-19-33-25(30-23)20-9-4-3-5-10-20)28-15-21-11-6-7-12-22(21)17-31(2)18-24-13-8-14-32-24;/h3-14,19H,15-18H2,1-2H3,(H2,27,28,29);1H
InChIKeyPSUXNBCOOUGBEZ-UHFFFAOYSA-N
MW571.46 g/mol
LogP5.05
Rot. Bonds9

About 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111981220) has the molecular formula C26H30IN5O2 and a molecular weight of 571.46 g/mol. Its IUPAC name is 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111981220
Molecular FormulaC26H30IN5O2
Molecular Weight571.46 g/mol
Exact Mass571.14
IUPAC Name1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCc1ccccc1CN(C)Cc1ccco1.I
InChIInChI=1S/C26H29N5O2.HI/c1-27-26(29-16-23-19-33-25(30-23)20-9-4-3-5-10-20)28-15-21-11-6-7-12-22(21)17-31(2)18-24-13-8-14-32-24;/h3-14,19H,15-18H2,1-2H3,(H2,27,28,29);1H
InChIKeyPSUXNBCOOUGBEZ-UHFFFAOYSA-N
XLogP5.05
TPSA78.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111774052
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111773549
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111773121
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111773122
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111771006
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552721
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 75425227
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111980770
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553876
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111553418
1-cyclohexyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine
CID 111770748

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111981220) is 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1coc(-c2ccccc2)n1)NCc1ccccc1CN(C)Cc1ccco1.I.
What is the InChIKey of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is PSUXNBCOOUGBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2.HI/c1-27-26(29-16-23-19-33-25(30-23)20-9-4-3-5-10-20)28-15-21-11-6-7-12-22(21)17-31(2)18-24-13-8-14-32-24;/h3-14,19H,15-18H2,1-2H3,(H2,27,28,29);1H.
What are the key properties of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 571.46 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111981220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).