1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine

C20H27N3O — CID 111096661

IUPAC1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2cccc(COC(C)(C)C)c2)cc1
InChIInChI=1S/C20H27N3O/c1-15-8-10-18(11-9-15)23-19(21)22-13-16-6-5-7-17(12-16)14-24-20(2,3)4/h5-12H,13-14H2,1-4H3,(H3,21,22,23)
InChIKeySFINOQNWWVGYFN-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.24
Rot. Bonds5

About 1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine

1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine (PubChem CID 111096661) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
PubChem CID111096661
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2cccc(COC(C)(C)C)c2)cc1
InChIInChI=1S/C20H27N3O/c1-15-8-10-18(11-9-15)23-19(21)22-13-16-6-5-7-17(12-16)14-24-20(2,3)4/h5-12H,13-14H2,1-4H3,(H3,21,22,23)
InChIKeySFINOQNWWVGYFN-UHFFFAOYSA-N
XLogP4.24
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.24
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-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024216
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111096645
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111051065
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111096635
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-methylphenyl)guanidine
CID 111816282
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111046763
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-phenylguanidine
CID 110915571
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061602

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine (CID 111096661) is 1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine is Cc1ccc(N/C(N)=N/Cc2cccc(COC(C)(C)C)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
The InChIKey is SFINOQNWWVGYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15-8-10-18(11-9-15)23-19(21)22-13-16-6-5-7-17(12-16)14-24-20(2,3)4/h5-12H,13-14H2,1-4H3,(H3,21,22,23).
What are the key properties of 1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine has a molecular weight of 325.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111096661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).