2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C20H30IN5 — CID 110967471

IUPAC2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCc1ccccc1CN(C)C(C)C.I
InChIInChI=1S/C20H29N5.HI/c1-16(2)25(4)15-18-10-6-5-9-17(18)13-23-20(21-3)24-14-19-11-7-8-12-22-19;/h5-12,16H,13-15H2,1-4H3,(H2,21,23,24);1H
InChIKeyCFLNRSYHIKQCSY-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.40
Rot. Bonds7

About 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110967471) has the molecular formula C20H30IN5 and a molecular weight of 467.40 g/mol. Its IUPAC name is 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110967471
Molecular FormulaC20H30IN5
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC Name2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCc1ccccc1CN(C)C(C)C.I
InChIInChI=1S/C20H29N5.HI/c1-16(2)25(4)15-18-10-6-5-9-17(18)13-23-20(21-3)24-14-19-11-7-8-12-22-19;/h5-12,16H,13-15H2,1-4H3,(H2,21,23,24);1H
InChIKeyCFLNRSYHIKQCSY-UHFFFAOYSA-N
XLogP3.40
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971118
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111359804
2-methyl-1-[(2-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970324
2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 110976928
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852167
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705163
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylethyl)guanidine
CID 111135391
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968811
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970160
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111691212
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374717
1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111222244

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110967471) is 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCc1ccccc1CN(C)C(C)C.I.
What is the InChIKey of 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is CFLNRSYHIKQCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.HI/c1-16(2)25(4)15-18-10-6-5-9-17(18)13-23-20(21-3)24-14-19-11-7-8-12-22-19;/h5-12,16H,13-15H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110967471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).