2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine

C19H21N3O — CID 111818088

IUPAC2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCc2cc3ccccc3o2)c1
InChIInChI=1S/C19H21N3O/c1-13-9-14(2)11-16(10-13)22-19(20)21-8-7-17-12-15-5-3-4-6-18(15)23-17/h3-6,9-12H,7-8H2,1-2H3,(H3,20,21,22)
InChIKeyXCFNBWKZTZQRMV-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.02
Rot. Bonds4

About 2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine

2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine (PubChem CID 111818088) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine
PubChem CID111818088
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCc2cc3ccccc3o2)c1
InChIInChI=1S/C19H21N3O/c1-13-9-14(2)11-16(10-13)22-19(20)21-8-7-17-12-15-5-3-4-6-18(15)23-17/h3-6,9-12H,7-8H2,1-2H3,(H3,20,21,22)
InChIKeyXCFNBWKZTZQRMV-UHFFFAOYSA-N
XLogP4.02
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(1-benzofuran-2-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111818103
2-[2-(1-benzofuran-2-yl)ethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111818113
2-[2-(1-benzofuran-2-yl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111818050
2-(1-benzofuran-2-ylmethyl)-1-(4-ethylphenyl)guanidine
CID 111071368
2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111818054
2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111024765
1-(4-methylphenyl)-2-(2-naphthalen-2-ylethyl)guanidine
CID 111069790
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111033680
1-[2-(1-benzofuran-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111818046
1-(3,5-dimethylphenyl)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide
CID 111040143
2-(1-benzofuran-2-ylmethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111071384
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
CID 111064164

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine (CID 111818088) is 2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine is Cc1cc(C)cc(N/C(N)=N/CCc2cc3ccccc3o2)c1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine?
The InChIKey is XCFNBWKZTZQRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-13-9-14(2)11-16(10-13)22-19(20)21-8-7-17-12-15-5-3-4-6-18(15)23-17/h3-6,9-12H,7-8H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine?
2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine has a molecular weight of 307.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine is sourced from PubChem (CID 111818088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).