1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine

C20H24N4 — CID 111087898

IUPAC1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1cc2ccccc2[nH]1
InChIInChI=1S/C20H24N4/c1-3-14-9-7-10-15(4-2)19(14)24-20(21)22-13-17-12-16-8-5-6-11-18(16)23-17/h5-12,23H,3-4,13H2,1-2H3,(H3,21,22,24)
InChIKeyAKSGWJNJRMXKQS-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.22
Rot. Bonds5

About 1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine

1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine (PubChem CID 111087898) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine
PubChem CID111087898
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1cc2ccccc2[nH]1
InChIInChI=1S/C20H24N4/c1-3-14-9-7-10-15(4-2)19(14)24-20(21)22-13-17-12-16-8-5-6-11-18(16)23-17/h5-12,23H,3-4,13H2,1-2H3,(H3,21,22,24)
InChIKeyAKSGWJNJRMXKQS-UHFFFAOYSA-N
XLogP4.22
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

2-(1H-indol-2-ylmethyl)-1-propylguanidine
CID 111087878
1-(2,3-dihydro-1H-inden-5-yl)-2-(1H-indol-2-ylmethyl)guanidine
CID 111087924
1-(2,6-diethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603199
1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053928
1-cyclohexyl-2-(1H-indol-2-ylmethyl)guanidine
CID 111087874
1-(2,6-diethylphenyl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098664
1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913671
1-(cyclobutylmethyl)-2-(1H-indol-2-ylmethyl)guanidine
CID 111087928
2-(1H-indol-2-ylmethyl)-1,1,3,3-tetramethylguanidine
CID 111087914
2-(cyclopropylmethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111040778
1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111022365
1-(2,6-diethylphenyl)-2-(pyridazin-3-ylmethyl)guanidine
CID 120580488

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine?
The IUPAC name of 1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine (CID 111087898) is 1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine is CCc1cccc(CC)c1N/C(N)=N/Cc1cc2ccccc2[nH]1.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine?
The InChIKey is AKSGWJNJRMXKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c1-3-14-9-7-10-15(4-2)19(14)24-20(21)22-13-17-12-16-8-5-6-11-18(16)23-17/h5-12,23H,3-4,13H2,1-2H3,(H3,21,22,24).
What are the key properties of 1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine?
1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine has a molecular weight of 320.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine is sourced from PubChem (CID 111087898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).