1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine

C23H29N5O — CID 111640944

IUPAC1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C23H29N5O/c1-18(19-8-10-21(29-3)11-9-19)12-13-26-23(24-2)27-16-20-6-4-5-7-22(20)28-15-14-25-17-28/h4-11,14-15,17-18H,12-13,16H2,1-3H3,(H2,24,26,27)
InChIKeyLDTLYGNTQHHMOP-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.74
Rot. Bonds8

About 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine

1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (PubChem CID 111640944) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
PubChem CID111640944
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C23H29N5O/c1-18(19-8-10-21(29-3)11-9-19)12-13-26-23(24-2)27-16-20-6-4-5-7-22(20)28-15-14-25-17-28/h4-11,14-15,17-18H,12-13,16H2,1-3H3,(H2,24,26,27)
InChIKeyLDTLYGNTQHHMOP-UHFFFAOYSA-N
XLogP3.74
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.74
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-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342353
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942606
1-[[2-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641366
1-[(2-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237202
1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880778
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111641144
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111641143
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627066
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111230379
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193923

Frequently Asked Questions

What is the IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (CID 111640944) is 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is C/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1ccccc1-n1ccnc1.
What is the InChIKey of 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The InChIKey is LDTLYGNTQHHMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-18(19-8-10-21(29-3)11-9-19)12-13-26-23(24-2)27-16-20-6-4-5-7-22(20)28-15-14-25-17-28/h4-11,14-15,17-18H,12-13,16H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine has a molecular weight of 391.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is sourced from PubChem (CID 111640944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).