1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine

C19H25N3O — CID 111054263

IUPAC1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C19H25N3O/c1-19(2,3)22-18(20)21-13-15-9-11-16(12-10-15)14-23-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H3,20,21,22)
InChIKeySQMCRTCQKMMTKA-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.47
Rot. Bonds5

About 1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine

1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine (PubChem CID 111054263) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
PubChem CID111054263
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C19H25N3O/c1-19(2,3)22-18(20)21-13-15-9-11-16(12-10-15)14-23-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H3,20,21,22)
InChIKeySQMCRTCQKMMTKA-UHFFFAOYSA-N
XLogP3.47
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.47
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'}

Analyze 1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111047656
2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine
CID 111054261
1-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
1-(1-methoxypropan-2-yl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054295
1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110912100
1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine
CID 62362866
1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054268
1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111086920
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175
1-tert-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034041
1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110926802
2-[[4-(phenoxymethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111054276

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine (CID 111054263) is 1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1ccc(COc2ccccc2)cc1.
What is the InChIKey of 1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
The InChIKey is SQMCRTCQKMMTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-19(2,3)22-18(20)21-13-15-9-11-16(12-10-15)14-23-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H3,20,21,22).
What are the key properties of 1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine has a molecular weight of 311.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111054263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).