1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C24H31IN4O2 — CID 111773549

IUPAC1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN(C)Cc1ccco1)NCc1ccccc1OC.I
InChIInChI=1S/C24H30N4O2.HI/c1-25-24(27-16-20-10-6-7-13-23(20)29-3)26-15-19-9-4-5-11-21(19)17-28(2)18-22-12-8-14-30-22;/h4-14H,15-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyTXZQNUVSTSLBLR-UHFFFAOYSA-N
MW534.44 g/mol
LogP4.40
Rot. Bonds9

About 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111773549) has the molecular formula C24H31IN4O2 and a molecular weight of 534.44 g/mol. Its IUPAC name is 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111773549
Molecular FormulaC24H31IN4O2
Molecular Weight534.44 g/mol
Exact Mass534.15
IUPAC Name1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN(C)Cc1ccco1)NCc1ccccc1OC.I
InChIInChI=1S/C24H30N4O2.HI/c1-25-24(27-16-20-10-6-7-13-23(20)29-3)26-15-19-9-4-5-11-21(19)17-28(2)18-22-12-8-14-30-22;/h4-14H,15-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyTXZQNUVSTSLBLR-UHFFFAOYSA-N
XLogP4.40
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 110933655
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]-2-methyl-3-(3-methylbutyl)guanidine
CID 111771006
1-cyclohexyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine
CID 111770748
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-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981220
1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111776381
1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110935472
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111771350
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372
1-ethyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111774175

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111773549) is 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccccc1CN(C)Cc1ccco1)NCc1ccccc1OC.I.
What is the InChIKey of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is TXZQNUVSTSLBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2.HI/c1-25-24(27-16-20-10-6-7-13-23(20)29-3)26-15-19-9-4-5-11-21(19)17-28(2)18-22-12-8-14-30-22;/h4-14H,15-18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111773549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).