1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine

C25H32N6 — CID 111583698

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(Cn2ccnc2)c1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C25H32N6/c1-26-25(28-16-22-9-5-10-23(15-22)18-30-14-12-27-20-30)29-17-24-11-6-13-31(24)19-21-7-3-2-4-8-21/h2-5,7-10,12,14-15,20,24H,6,11,13,16-19H2,1H3,(H2,26,28,29)
InChIKeyJKUZCMABBFZQQP-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.26
Rot. Bonds8

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111583698) has the molecular formula C25H32N6 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111583698
Molecular FormulaC25H32N6
Molecular Weight416.57 g/mol
Exact Mass416.27
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(Cn2ccnc2)c1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C25H32N6/c1-26-25(28-16-22-9-5-10-23(15-22)18-30-14-12-27-20-30)29-17-24-11-6-13-31(24)19-21-7-3-2-4-8-21/h2-5,7-10,12,14-15,20,24H,6,11,13,16-19H2,1H3,(H2,26,28,29)
InChIKeyJKUZCMABBFZQQP-UHFFFAOYSA-N
XLogP3.26
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.26
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-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111261230
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine
CID 111583546
1-[(4-chlorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111131939
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111583008
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386568
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051550
4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111583824
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111853561
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947942
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386567
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109432298

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine (CID 111583698) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine is C/N=C(/NCc1cccc(Cn2ccnc2)c1)NCC1CCCN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is JKUZCMABBFZQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6/c1-26-25(28-16-22-9-5-10-23(15-22)18-30-14-12-27-20-30)29-17-24-11-6-13-31(24)19-21-7-3-2-4-8-21/h2-5,7-10,12,14-15,20,24H,6,11,13,16-19H2,1H3,(H2,26,28,29).
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 416.57 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111583698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).