2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C21H29N5 — CID 111394473

IUPAC2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCCC2)cc1)NCc1cccc(C)n1
InChIInChI=1S/C21H29N5/c1-17-6-5-7-20(25-17)15-24-21(22-2)23-14-18-8-10-19(11-9-18)16-26-12-3-4-13-26/h5-11H,3-4,12-16H2,1-2H3,(H2,22,23,24)
InChIKeyXKMGXQLRQISOCF-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.85
Rot. Bonds6

About 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111394473) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111394473
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCCC2)cc1)NCc1cccc(C)n1
InChIInChI=1S/C21H29N5/c1-17-6-5-7-20(25-17)15-24-21(22-2)23-14-18-8-10-19(11-9-18)16-26-12-3-4-13-26/h5-11H,3-4,12-16H2,1-2H3,(H2,22,23,24)
InChIKeyXKMGXQLRQISOCF-UHFFFAOYSA-N
XLogP2.85
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.85
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

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109403342
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111233083
N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111393912
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393871
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394036
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965306
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393763
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411412
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111411000
2-methyl-1-(3-methylsulfanylpropyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111786877
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111394473) is 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CN2CCCC2)cc1)NCc1cccc(C)n1.
What is the InChIKey of 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is XKMGXQLRQISOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-17-6-5-7-20(25-17)15-24-21(22-2)23-14-18-8-10-19(11-9-18)16-26-12-3-4-13-26/h5-11H,3-4,12-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 351.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111394473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).