1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C23H30N6S — CID 111791408

IUPAC1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1nccn1Cc1ccccc1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C23H30N6S/c1-24-23(26-16-20(21-10-7-15-30-21)28-12-5-6-13-28)27-17-22-25-11-14-29(22)18-19-8-3-2-4-9-19/h2-4,7-11,14-15,20H,5-6,12-13,16-18H2,1H3,(H2,24,26,27)
InChIKeyIWIZPQRKLGNWBU-UHFFFAOYSA-N
MW422.60 g/mol
LogP3.49
Rot. Bonds8

About 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111791408) has the molecular formula C23H30N6S and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111791408
Molecular FormulaC23H30N6S
Molecular Weight422.60 g/mol
Exact Mass422.23
IUPAC Name1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1nccn1Cc1ccccc1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C23H30N6S/c1-24-23(26-16-20(21-10-7-15-30-21)28-12-5-6-13-28)27-17-22-25-11-14-29(22)18-19-8-3-2-4-9-19/h2-4,7-11,14-15,20H,5-6,12-13,16-18H2,1H3,(H2,24,26,27)
InChIKeyIWIZPQRKLGNWBU-UHFFFAOYSA-N
XLogP3.49
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine
CID 111968237
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111787821
1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111790354
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111771623
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111795784
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012254
N-[(1-benzylimidazol-2-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111465680
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760049
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012451
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111791408) is 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCc1nccn1Cc1ccccc1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is IWIZPQRKLGNWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6S/c1-24-23(26-16-20(21-10-7-15-30-21)28-12-5-6-13-28)27-17-22-25-11-14-29(22)18-19-8-3-2-4-9-19/h2-4,7-11,14-15,20H,5-6,12-13,16-18H2,1H3,(H2,24,26,27).
What are the key properties of 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 422.60 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111791408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).