1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

C17H26IN5O — CID 111235126

IUPAC1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cn2ccnc2)cc1)NC(C)COC.I
InChIInChI=1S/C17H25N5O.HI/c1-14(12-23-3)21-17(18-2)20-10-15-4-6-16(7-5-15)11-22-9-8-19-13-22;/h4-9,13-14H,10-12H2,1-3H3,(H2,18,20,21);1H
InChIKeyFXSJOLKBIMUAHL-UHFFFAOYSA-N
MW443.33 g/mol
LogP2.25
Rot. Bonds7

About 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (PubChem CID 111235126) has the molecular formula C17H26IN5O and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
PubChem CID111235126
Molecular FormulaC17H26IN5O
Molecular Weight443.33 g/mol
Exact Mass443.12
IUPAC Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cn2ccnc2)cc1)NC(C)COC.I
InChIInChI=1S/C17H25N5O.HI/c1-14(12-23-3)21-17(18-2)20-10-15-4-6-16(7-5-15)11-22-9-8-19-13-22;/h4-9,13-14H,10-12H2,1-3H3,(H2,18,20,21);1H
InChIKeyFXSJOLKBIMUAHL-UHFFFAOYSA-N
XLogP2.25
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 52.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110916065
1-tert-butyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965951
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237647
1-(1-methoxypropan-2-yl)-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111234850
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111297736
1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111891075
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172490
1-[(2-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237202
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373438
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703913
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110997804
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216017

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (CID 111235126) is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(Cn2ccnc2)cc1)NC(C)COC.I.
What is the InChIKey of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The InChIKey is FXSJOLKBIMUAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.HI/c1-14(12-23-3)21-17(18-2)20-10-15-4-6-16(7-5-15)11-22-9-8-19-13-22;/h4-9,13-14H,10-12H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111235126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).