1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine

C23H28N6 — CID 111910867

IUPAC1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\Cc1ccccc1-n1ccnc1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H28N6/c1-2-25-23(27-20-12-14-28(17-20)21-9-4-3-5-10-21)26-16-19-8-6-7-11-22(19)29-15-13-24-18-29/h3-11,13,15,18,20H,2,12,14,16-17H2,1H3,(H2,25,26,27)
InChIKeyVLXHFVKLVTWQSW-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.21
Rot. Bonds6

About 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine

1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111910867) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111910867
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\Cc1ccccc1-n1ccnc1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H28N6/c1-2-25-23(27-20-12-14-28(17-20)21-9-4-3-5-10-21)26-16-19-8-6-7-11-22(19)29-15-13-24-18-29/h3-11,13,15,18,20H,2,12,14,16-17H2,1H3,(H2,25,26,27)
InChIKeyVLXHFVKLVTWQSW-UHFFFAOYSA-N
XLogP3.21
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.21
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-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317137
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 109405301
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648
1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110967209
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109463229
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908834
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972951
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910347
1-ethyl-2-(2-methoxyethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910668
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313961
N-ethyl-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111909234

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111910867) is 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is CCN/C(=N\Cc1ccccc1-n1ccnc1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is VLXHFVKLVTWQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6/c1-2-25-23(27-20-12-14-28(17-20)21-9-4-3-5-10-21)26-16-19-8-6-7-11-22(19)29-15-13-24-18-29/h3-11,13,15,18,20H,2,12,14,16-17H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 388.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111910867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).