1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine

C24H28N6 — CID 111341837

IUPAC1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C24H28N6/c1-25-24(27-12-4-14-30-15-11-22-5-2-3-6-23(22)30)28-17-20-7-9-21(10-8-20)18-29-16-13-26-19-29/h2-3,5-11,13,15-16,19H,4,12,14,17-18H2,1H3,(H2,25,27,28)
InChIKeyXALISJUVOUTFSJ-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.64
Rot. Bonds8

About 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine

1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine (PubChem CID 111341837) has the molecular formula C24H28N6 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
PubChem CID111341837
Molecular FormulaC24H28N6
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C24H28N6/c1-25-24(27-12-4-14-30-15-11-22-5-2-3-6-23(22)30)28-17-20-7-9-21(10-8-20)18-29-16-13-26-19-29/h2-3,5-11,13,15-16,19H,4,12,14,17-18H2,1H3,(H2,25,27,28)
InChIKeyXALISJUVOUTFSJ-UHFFFAOYSA-N
XLogP3.64
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine
CID 111129345
1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111341321
1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111341331
1-(3-indol-1-ylpropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111342033
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111201296
1-(3-indol-1-ylpropyl)-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111341959
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-(3-indol-1-ylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111341640
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360417
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373438
1-(3-indol-1-ylpropyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111341753

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
The IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine (CID 111341837) is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine is C/N=C(/NCCCn1ccc2ccccc21)NCc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
The InChIKey is XALISJUVOUTFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6/c1-25-24(27-12-4-14-30-15-11-22-5-2-3-6-23(22)30)28-17-20-7-9-21(10-8-20)18-29-16-13-26-19-29/h2-3,5-11,13,15-16,19H,4,12,14,17-18H2,1H3,(H2,25,27,28).
What are the key properties of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine has a molecular weight of 400.53 g/mol, XLogP of 3.64, 8 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-(3-indol-1-ylpropyl)-2-methylguanidine is sourced from PubChem (CID 111341837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).