1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine

C15H25N3O — CID 111124101

IUPAC1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\Cc1ccc(C)c(OC)c1)NC(C)C
InChIInChI=1S/C15H25N3O/c1-6-16-15(18-11(2)3)17-10-13-8-7-12(4)14(9-13)19-5/h7-9,11H,6,10H2,1-5H3,(H2,16,17,18)
InChIKeyPMCWIELQFCMOSP-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.47
Rot. Bonds5

About 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine

1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine (PubChem CID 111124101) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine
PubChem CID111124101
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\Cc1ccc(C)c(OC)c1)NC(C)C
InChIInChI=1S/C15H25N3O/c1-6-16-15(18-11(2)3)17-10-13-8-7-12(4)14(9-13)19-5/h7-9,11H,6,10H2,1-5H3,(H2,16,17,18)
InChIKeyPMCWIELQFCMOSP-UHFFFAOYSA-N
XLogP2.47
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.47
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

1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234842
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111780475
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110997720
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111794312
1-cyclohexyl-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110957005
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929350
1-ethyl-3-[(3-methoxy-4-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249385
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111665598
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883755
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586762
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000326
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126705

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine (CID 111124101) is 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine is CCN/C(=N\Cc1ccc(C)c(OC)c1)NC(C)C.
What is the InChIKey of 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine?
The InChIKey is PMCWIELQFCMOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-6-16-15(18-11(2)3)17-10-13-8-7-12(4)14(9-13)19-5/h7-9,11H,6,10H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine?
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine has a molecular weight of 263.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111124101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).