1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

C21H35IN6 — CID 111248428

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C21H34N6.HI/c1-6-22-21(23-12-13-27(16(2)3)17(4)5)25-15-20-24-14-19(26-20)18-10-8-7-9-11-18;/h7-11,14,16-17H,6,12-13,15H2,1-5H3,(H,24,26)(H2,22,23,25);1H
InChIKeyJVEMMMMJQUJHOQ-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.87
Rot. Bonds9

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111248428) has the molecular formula C21H35IN6 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111248428
Molecular FormulaC21H35IN6
Molecular Weight498.46 g/mol
Exact Mass498.20
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C21H34N6.HI/c1-6-22-21(23-12-13-27(16(2)3)17(4)5)25-15-20-24-14-19(26-20)18-10-8-7-9-11-18;/h7-11,14,16-17H,6,12-13,15H2,1-5H3,(H,24,26)(H2,22,23,25);1H
InChIKeyJVEMMMMJQUJHOQ-UHFFFAOYSA-N
XLogP3.87
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.87
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-phenoxypropyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111418659
1-ethyl-3-(3-methoxypropyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 110976421
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111970698
N-[2-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927710
tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886899
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111237171
1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
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1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111389549
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109494218
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111888582
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine
CID 111247251
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111702616

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (CID 111248428) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is JVEMMMMJQUJHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6.HI/c1-6-22-21(23-12-13-27(16(2)3)17(4)5)25-15-20-24-14-19(26-20)18-10-8-7-9-11-18;/h7-11,14,16-17H,6,12-13,15H2,1-5H3,(H,24,26)(H2,22,23,25);1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 498.46 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111248428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).