2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine

C20H27N3O — CID 22675771

IUPAC2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine
SMILESCCC(C)c1ccccc1/N=C(\N)N(C)CCOc1ccccc1
InChIInChI=1S/C20H27N3O/c1-4-16(2)18-12-8-9-13-19(18)22-20(21)23(3)14-15-24-17-10-6-5-7-11-17/h5-13,16H,4,14-15H2,1-3H3,(H2,21,22)
InChIKeyAPAKZWTVXQDQJD-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.16
Rot. Bonds7

About 2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine

2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine (PubChem CID 22675771) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine
PubChem CID22675771
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine
SMILESCCC(C)c1ccccc1/N=C(\N)N(C)CCOc1ccccc1
InChIInChI=1S/C20H27N3O/c1-4-16(2)18-12-8-9-13-19(18)22-20(21)23(3)14-15-24-17-10-6-5-7-11-17/h5-13,16H,4,14-15H2,1-3H3,(H2,21,22)
InChIKeyAPAKZWTVXQDQJD-UHFFFAOYSA-N
XLogP4.16
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.16
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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Related Compounds

N-(2-butan-2-ylphenyl)pentan-2-imine
CID 177056586
N'-hydroxy-2-methyl-3-[methyl(2-phenoxyethyl)amino]propanimidamide
CID 76914446
2-(aminomethyl)-N,3-dimethyl-N-(2-phenoxyethyl)butanamide
CID 65229723
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274520
N'-hydroxy-3-[2-methylpropyl(2-phenoxyethyl)amino]propanimidamide
CID 76914449
1-methyl-1-(2-methylbutyl)-2-phenylguanidine
CID 62363380
N-methyl-3-oxo-N-(2-phenoxyethyl)butanamide
CID 54876649
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
6-chloro-N-methyl-N-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 61042256
2-bromo-N-methyl-N-(3-phenoxypropyl)butanamide
CID 55125595
1-[methyl(3-phenoxypropyl)amino]butan-2-ol
CID 142108769

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine (CID 22675771) is 2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine is CCC(C)c1ccccc1/N=C(\N)N(C)CCOc1ccccc1.
What is the InChIKey of 2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine?
The InChIKey is APAKZWTVXQDQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-4-16(2)18-12-8-9-13-19(18)22-20(21)23(3)14-15-24-17-10-6-5-7-11-17/h5-13,16H,4,14-15H2,1-3H3,(H2,21,22).
What are the key properties of 2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine?
2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine has a molecular weight of 325.46 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylphenyl)-1-methyl-1-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 22675771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).