1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

C21H29N5 — CID 111937541

IUPAC1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccnc(N2CCCC2)c1)NCc1ccc(C)cc1C
InChIInChI=1S/C21H29N5/c1-16-6-7-19(17(2)12-16)15-25-21(22-3)24-14-18-8-9-23-20(13-18)26-10-4-5-11-26/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H2,22,24,25)
InChIKeySYOYXMYTGQKICP-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.16
Rot. Bonds5

About 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111937541) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111937541
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccnc(N2CCCC2)c1)NCc1ccc(C)cc1C
InChIInChI=1S/C21H29N5/c1-16-6-7-19(17(2)12-16)15-25-21(22-3)24-14-18-8-9-23-20(13-18)26-10-4-5-11-26/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H2,22,24,25)
InChIKeySYOYXMYTGQKICP-UHFFFAOYSA-N
XLogP3.16
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.16
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'}

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Related Compounds

2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111937753
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111174635
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111999123
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111622027
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111218236
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111660008
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111985249
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111899290

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111937541) is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is C/N=C(/NCc1ccnc(N2CCCC2)c1)NCc1ccc(C)cc1C.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is SYOYXMYTGQKICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-16-6-7-19(17(2)12-16)15-25-21(22-3)24-14-18-8-9-23-20(13-18)26-10-4-5-11-26/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 351.50 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111937541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).