1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine

C26H31N5O — CID 111771350

IUPAC1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccccc1CN(C)Cc1ccco1
InChIInChI=1S/C26H31N5O/c1-27-26(28-14-13-21-17-29-25-12-6-5-11-24(21)25)30-16-20-8-3-4-9-22(20)18-31(2)19-23-10-7-15-32-23/h3-12,15,17,29H,13-14,16,18-19H2,1-2H3,(H2,27,28,30)
InChIKeyPHDMYXFHNUZNCX-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.30
Rot. Bonds9

About 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine

1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 111771350) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
PubChem CID111771350
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccccc1CN(C)Cc1ccco1
InChIInChI=1S/C26H31N5O/c1-27-26(28-14-13-21-17-29-25-12-6-5-11-24(21)25)30-16-20-8-3-4-9-22(20)18-31(2)19-23-10-7-15-32-23/h3-12,15,17,29H,13-14,16,18-19H2,1-2H3,(H2,27,28,30)
InChIKeyPHDMYXFHNUZNCX-UHFFFAOYSA-N
XLogP4.30
TPSA68.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111771006
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-[(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-[ethyl(methyl)amino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110995827
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111968196
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354047
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110997312
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111833956
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110997474
1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111776381

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine (CID 111771350) is 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccccc1CN(C)Cc1ccco1.
What is the InChIKey of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The InChIKey is PHDMYXFHNUZNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-27-26(28-14-13-21-17-29-25-12-6-5-11-24(21)25)30-16-20-8-3-4-9-22(20)18-31(2)19-23-10-7-15-32-23/h3-12,15,17,29H,13-14,16,18-19H2,1-2H3,(H2,27,28,30).
What are the key properties of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 429.57 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111771350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).