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

C24H32IN5O — CID 111588768

IUPAC1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C24H31N5O.HI/c1-4-26-24(27-12-11-20-6-5-19(2)23(15-20)30-3)28-16-21-7-9-22(10-8-21)17-29-14-13-25-18-29;/h5-10,13-15,18H,4,11-12,16-17H2,1-3H3,(H2,26,27,28);1H
InChIKeyDMQDFGDOIJNINE-UHFFFAOYSA-N
MW533.46 g/mol
LogP4.16
Rot. Bonds9

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

1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111588768) has the molecular formula C24H32IN5O and a molecular weight of 533.46 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111588768
Molecular FormulaC24H32IN5O
Molecular Weight533.46 g/mol
Exact Mass533.17
IUPAC Name1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C24H31N5O.HI/c1-4-26-24(27-12-11-20-6-5-19(2)23(15-20)30-3)28-16-21-7-9-22(10-8-21)17-29-14-13-25-18-29;/h5-10,13-15,18H,4,11-12,16-17H2,1-3H3,(H2,26,27,28);1H
InChIKeyDMQDFGDOIJNINE-UHFFFAOYSA-N
XLogP4.16
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 54.16
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]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589518
1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111215192
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111202917
1-(2-imidazol-1-ylethyl)-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589141
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111588695
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111588989
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111896453
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111588520
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135408
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111588654
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111354120

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide (CID 111588768) is 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCc1ccc(C)c(OC)c1.I.
What is the InChIKey of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is DMQDFGDOIJNINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O.HI/c1-4-26-24(27-12-11-20-6-5-19(2)23(15-20)30-3)28-16-21-7-9-22(10-8-21)17-29-14-13-25-18-29;/h5-10,13-15,18H,4,11-12,16-17H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111588768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).