1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

C19H23N5 — CID 111770792

IUPAC1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1cccc(N2CC=CC2)c1)NCc1ccccn1
InChIInChI=1S/C19H23N5/c1-20-19(23-15-17-8-2-3-10-21-17)22-14-16-7-6-9-18(13-16)24-11-4-5-12-24/h2-10,13H,11-12,14-15H2,1H3,(H2,20,22,23)
InChIKeyXCUJVOHOQFQKJA-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.32
Rot. Bonds5

About 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 111770792) has the molecular formula C19H23N5 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
PubChem CID111770792
Molecular FormulaC19H23N5
Molecular Weight321.43 g/mol
Exact Mass321.20
IUPAC Name1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1cccc(N2CC=CC2)c1)NCc1ccccn1
InChIInChI=1S/C19H23N5/c1-20-19(23-15-17-8-2-3-10-21-17)22-14-16-7-6-9-18(13-16)24-11-4-5-12-24/h2-10,13H,11-12,14-15H2,1H3,(H2,20,22,23)
InChIKeyXCUJVOHOQFQKJA-UHFFFAOYSA-N
XLogP2.32
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.32
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111770604
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111772170
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111773670
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111774036
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111775680
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967928
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967778
2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790370
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967692
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 110970438
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968880
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111775647

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (CID 111770792) is 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is C/N=C(/NCc1cccc(N2CC=CC2)c1)NCc1ccccn1.
What is the InChIKey of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is XCUJVOHOQFQKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5/c1-20-19(23-15-17-8-2-3-10-21-17)22-14-16-7-6-9-18(13-16)24-11-4-5-12-24/h2-10,13H,11-12,14-15H2,1H3,(H2,20,22,23).
What are the key properties of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 321.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 111770792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).