2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide

C20H32IN5 — CID 111051513

IUPAC2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1cccc(Cn2ccnc2)c1.I
InChIInChI=1S/C20H31N5.HI/c1-16(2)6-4-7-17(3)24-20(21)23-13-18-8-5-9-19(12-18)14-25-11-10-22-15-25;/h5,8-12,15-17H,4,6-7,13-14H2,1-3H3,(H3,21,23,24);1H
InChIKeyFYILZAUAYZIPDS-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.17
Rot. Bonds9

About 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide

2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111051513) has the molecular formula C20H32IN5 and a molecular weight of 469.42 g/mol. Its IUPAC name is 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111051513
Molecular FormulaC20H32IN5
Molecular Weight469.42 g/mol
Exact Mass469.17
IUPAC Name2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1cccc(Cn2ccnc2)c1.I
InChIInChI=1S/C20H31N5.HI/c1-16(2)6-4-7-17(3)24-20(21)23-13-18-8-5-9-19(12-18)14-25-11-10-22-15-25;/h5,8-12,15-17H,4,6-7,13-14H2,1-3H3,(H3,21,23,24);1H
InChIKeyFYILZAUAYZIPDS-UHFFFAOYSA-N
XLogP4.17
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.17
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-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 75532376
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111051496
1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051520
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111051479
3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071131
2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111041582
1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063330
N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110919919
1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064098
1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049027
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110997804
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401699

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111051513) is 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/Cc1cccc(Cn2ccnc2)c1.I.
What is the InChIKey of 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is FYILZAUAYZIPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5.HI/c1-16(2)6-4-7-17(3)24-20(21)23-13-18-8-5-9-19(12-18)14-25-11-10-22-15-25;/h5,8-12,15-17H,4,6-7,13-14H2,1-3H3,(H3,21,23,24);1H.
What are the key properties of 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 469.42 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111051513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).