1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

C23H26IN5 — CID 111850271

IUPAC1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCC.I
InChIInChI=1S/C23H25N5.HI/c1-3-13-26-23(25-4-2)27-16-21-7-5-6-8-22(21)20-11-9-19(10-12-20)17-28-15-14-24-18-28;/h1,5-12,14-15,18H,4,13,16-17H2,2H3,(H2,25,26,27);1H
InChIKeyHZCSVPGKGAMBOJ-UHFFFAOYSA-N
MW499.40 g/mol
LogP3.90
Rot. Bonds7

About 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111850271) has the molecular formula C23H26IN5 and a molecular weight of 499.40 g/mol. Its IUPAC name is 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111850271
Molecular FormulaC23H26IN5
Molecular Weight499.40 g/mol
Exact Mass499.12
IUPAC Name1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCC.I
InChIInChI=1S/C23H25N5.HI/c1-3-13-26-23(25-4-2)27-16-21-7-5-6-8-22(21)20-11-9-19(10-12-20)17-28-15-14-24-18-28;/h1,5-12,14-15,18H,4,13,16-17H2,2H3,(H2,25,26,27);1H
InChIKeyHZCSVPGKGAMBOJ-UHFFFAOYSA-N
XLogP3.90
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 53.90
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'}, {'alert_name': 'triple_bond', '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-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 110965621
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-(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
1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
1-ethyl-2-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
CID 119149052
2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111090732
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178085
2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111090735
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109417242
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851305

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (CID 111850271) is 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCC.I.
What is the InChIKey of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is HZCSVPGKGAMBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5.HI/c1-3-13-26-23(25-4-2)27-16-21-7-5-6-8-22(21)20-11-9-19(10-12-20)17-28-15-14-24-18-28;/h1,5-12,14-15,18H,4,13,16-17H2,2H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 499.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111850271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).