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

C27H30IN5O — CID 111251598

IUPAC1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1.I
InChIInChI=1S/C27H29N5O.HI/c1-28-27(30-17-22-6-5-8-25(16-22)33-2)31-18-24-7-3-4-9-26(24)23-12-10-21(11-13-23)19-32-15-14-29-20-32;/h3-16,20H,17-19H2,1-2H3,(H2,28,30,31);1H
InChIKeyXNZHPEDYWPSICP-UHFFFAOYSA-N
MW567.48 g/mol
LogP5.09
Rot. Bonds8

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

1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111251598) has the molecular formula C27H30IN5O and a molecular weight of 567.48 g/mol. Its IUPAC name is 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111251598
Molecular FormulaC27H30IN5O
Molecular Weight567.48 g/mol
Exact Mass567.15
IUPAC Name1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1.I
InChIInChI=1S/C27H29N5O.HI/c1-28-27(30-17-22-6-5-8-25(16-22)33-2)31-18-24-7-3-4-9-26(24)23-12-10-21(11-13-23)19-32-15-14-29-20-32;/h3-16,20H,17-19H2,1-2H3,(H2,28,30,31);1H
InChIKeyXNZHPEDYWPSICP-UHFFFAOYSA-N
XLogP5.09
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.48
LogP ≤ 55.09
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'}

Analyze 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine
CID 111877411
1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974792
1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978036
1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111709546
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216017
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111250121
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360417
1-[(4-chlorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111131939
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939355
1-[(2-ethoxyphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111881073
1-[(2-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216424
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375229

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111251598) is 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC)c1)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1.I.
What is the InChIKey of 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XNZHPEDYWPSICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O.HI/c1-28-27(30-17-22-6-5-8-25(16-22)33-2)31-18-24-7-3-4-9-26(24)23-12-10-21(11-13-23)19-32-15-14-29-20-32;/h3-16,20H,17-19H2,1-2H3,(H2,28,30,31);1H.
What are the key properties of 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 567.48 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111251598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).