1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine

C24H31N5O — CID 111388678

IUPAC1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1cc(C)ccc1OC)NCCc1nccn1Cc1ccccc1
InChIInChI=1S/C24H31N5O/c1-19-9-10-22(30-3)21(17-19)11-13-27-24(25-2)28-14-12-23-26-15-16-29(23)18-20-7-5-4-6-8-20/h4-10,15-17H,11-14,18H2,1-3H3,(H2,25,27,28)
InChIKeyMNADNHUIFHJFSQ-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.20
Rot. Bonds9

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine (PubChem CID 111388678) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
PubChem CID111388678
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1cc(C)ccc1OC)NCCc1nccn1Cc1ccccc1
InChIInChI=1S/C24H31N5O/c1-19-9-10-22(30-3)21(17-19)11-13-27-24(25-2)28-14-12-23-26-15-16-29(23)18-20-7-5-4-6-8-20/h4-10,15-17H,11-14,18H2,1-3H3,(H2,25,27,28)
InChIKeyMNADNHUIFHJFSQ-UHFFFAOYSA-N
XLogP3.20
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.20
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'}

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Related Compounds

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339368
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376625
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134986
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942587
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111228267
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111388573
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111404907
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224755
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474090
1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797203
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970746
N-[2-(1-benzylimidazol-2-yl)ethyl]-3,5-dimethoxy-4-methylbenzamide
CID 134039597

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine (CID 111388678) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1cc(C)ccc1OC)NCCc1nccn1Cc1ccccc1.
What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
The InChIKey is MNADNHUIFHJFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-19-9-10-22(30-3)21(17-19)11-13-27-24(25-2)28-14-12-23-26-15-16-29(23)18-20-7-5-4-6-8-20/h4-10,15-17H,11-14,18H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine has a molecular weight of 405.55 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111388678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).