1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

C23H29N5O — CID 111773122

IUPAC1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1ccccc1CN(C)Cc1ccco1
InChIInChI=1S/C23H29N5O/c1-24-23(26-14-12-21-10-5-6-13-25-21)27-16-19-8-3-4-9-20(19)17-28(2)18-22-11-7-15-29-22/h3-11,13,15H,12,14,16-18H2,1-2H3,(H2,24,26,27)
InChIKeyBSMCCLCVRPUULB-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.21
Rot. Bonds9

About 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111773122) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111773122
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1ccccc1CN(C)Cc1ccco1
InChIInChI=1S/C23H29N5O/c1-24-23(26-14-12-21-10-5-6-13-25-21)27-16-19-8-3-4-9-20(19)17-28(2)18-22-11-7-15-29-22/h3-11,13,15H,12,14,16-18H2,1-2H3,(H2,24,26,27)
InChIKeyBSMCCLCVRPUULB-UHFFFAOYSA-N
XLogP3.21
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.21
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'}

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Related Compounds

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-(3-methylbutyl)guanidine
CID 111771006
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111771350
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-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981220
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191363
1-cyclohexyl-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine
CID 111770748
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193007
1-[3-(cyclopropylmethoxy)propyl]-3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111776381
2-methyl-1-(naphthalen-1-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111192120
1-[(2-ethylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111635870

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111773122) is 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(\NCCc1ccccn1)NCc1ccccc1CN(C)Cc1ccco1.
What is the InChIKey of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is BSMCCLCVRPUULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-24-23(26-14-12-21-10-5-6-13-25-21)27-16-19-8-3-4-9-20(19)17-28(2)18-22-11-7-15-29-22/h3-11,13,15H,12,14,16-18H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 391.52 g/mol, XLogP of 3.21, 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]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111773122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).