1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide

C24H32IN5 — CID 110965621

IUPAC1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NC(C)(C)C.I
InChIInChI=1S/C24H31N5.HI/c1-5-26-23(28-24(2,3)4)27-16-21-8-6-7-9-22(21)20-12-10-19(11-13-20)17-29-15-14-25-18-29;/h6-15,18H,5,16-17H2,1-4H3,(H2,26,27,28);1H
InChIKeyFXMPKRXFKYMOIL-UHFFFAOYSA-N
MW517.46 g/mol
LogP5.07
Rot. Bonds6

About 1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110965621) has the molecular formula C24H32IN5 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID110965621
Molecular FormulaC24H32IN5
Molecular Weight517.46 g/mol
Exact Mass517.17
IUPAC Name1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NC(C)(C)C.I
InChIInChI=1S/C24H31N5.HI/c1-5-26-23(28-24(2,3)4)27-16-21-8-6-7-9-22(21)20-12-10-19(11-13-20)17-29-15-14-25-18-29;/h6-15,18H,5,16-17H2,1-4H3,(H2,26,27,28);1H
InChIKeyFXMPKRXFKYMOIL-UHFFFAOYSA-N
XLogP5.07
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 55.07
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225934
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474398
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850271
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187465
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138855
1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110967209
1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
1-tert-butyl-3-ethyl-2-[(2-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119116062
2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111090732
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109417242
1-tert-butyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965951
2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111090735

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide (CID 110965621) is 1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FXMPKRXFKYMOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5.HI/c1-5-26-23(28-24(2,3)4)27-16-21-8-6-7-9-22(21)20-12-10-19(11-13-20)17-29-15-14-25-18-29;/h6-15,18H,5,16-17H2,1-4H3,(H2,26,27,28);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110965621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).