2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine

C12H19N3O — CID 62363659

IUPAC2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine
SMILESCC/N=C(\N)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C12H19N3O/c1-4-14-12(13)15(2)9-10-6-5-7-11(8-10)16-3/h5-8H,4,9H2,1-3H3,(H2,13,14)
InChIKeyZTMPSSSDXDOZNP-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.46
Rot. Bonds4

About 2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine

2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine (PubChem CID 62363659) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine
PubChem CID62363659
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine
SMILESCC/N=C(\N)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C12H19N3O/c1-4-14-12(13)15(2)9-10-6-5-7-11(8-10)16-3/h5-8H,4,9H2,1-3H3,(H2,13,14)
InChIKeyZTMPSSSDXDOZNP-UHFFFAOYSA-N
XLogP1.46
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine?
The IUPAC name of 2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine (CID 62363659) is 2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine?
The canonical SMILES for 2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine is CC/N=C(\N)N(C)Cc1cccc(OC)c1.
What is the InChIKey of 2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine?
The InChIKey is ZTMPSSSDXDOZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-4-14-12(13)15(2)9-10-6-5-7-11(8-10)16-3/h5-8H,4,9H2,1-3H3,(H2,13,14).
What are the key properties of 2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine?
2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine has a molecular weight of 221.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 62363659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).