2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine

C17H21N3O — CID 111459304

IUPAC2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine
SMILESCOc1cc(CC/N=C(\N)Nc2ccccc2)ccc1C
InChIInChI=1S/C17H21N3O/c1-13-8-9-14(12-16(13)21-2)10-11-19-17(18)20-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H3,18,19,20)
InChIKeyOFMANLVYVXNPQE-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.97
Rot. Bonds5

About 2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine

2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine (PubChem CID 111459304) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine
PubChem CID111459304
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine
SMILESCOc1cc(CC/N=C(\N)Nc2ccccc2)ccc1C
InChIInChI=1S/C17H21N3O/c1-13-8-9-14(12-16(13)21-2)10-11-19-17(18)20-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H3,18,19,20)
InChIKeyOFMANLVYVXNPQE-UHFFFAOYSA-N
XLogP2.97
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.97
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-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111096797
2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111800507
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-phenylguanidine
CID 110917300
2-(2-naphthalen-2-ylethyl)-1-phenylguanidine
CID 110926253
2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111800494
1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111813881
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide
CID 110926291
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
1-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-methylcarbonimidoyl]-3-phenylurea
CID 129259360
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752
1-phenyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110924654

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine?
The IUPAC name of 2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine (CID 111459304) is 2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine.
What is the SMILES notation for 2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine?
The canonical SMILES for 2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine is COc1cc(CC/N=C(\N)Nc2ccccc2)ccc1C.
What is the InChIKey of 2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine?
The InChIKey is OFMANLVYVXNPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-13-8-9-14(12-16(13)21-2)10-11-19-17(18)20-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H3,18,19,20).
What are the key properties of 2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine?
2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine has a molecular weight of 283.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine is sourced from PubChem (CID 111459304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).