1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

C22H29N3O — CID 111081015

IUPAC1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC2(c3ccccc3C)CCOCC2)c1
InChIInChI=1S/C22H29N3O/c1-16-12-17(2)14-19(13-16)25-21(23)24-15-22(8-10-26-11-9-22)20-7-5-4-6-18(20)3/h4-7,12-14H,8-11,15H2,1-3H3,(H3,23,24,25)
InChIKeyNMMNMXBOPGPQAI-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.09
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111081015) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111081015
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC2(c3ccccc3C)CCOCC2)c1
InChIInChI=1S/C22H29N3O/c1-16-12-17(2)14-19(13-16)25-21(23)24-15-22(8-10-26-11-9-22)20-7-5-4-6-18(20)3/h4-7,12-14H,8-11,15H2,1-3H3,(H3,23,24,25)
InChIKeyNMMNMXBOPGPQAI-UHFFFAOYSA-N
XLogP4.09
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.09
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-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111080999
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111080802
1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081007
1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111815970
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111805275
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111097266
2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine
CID 113252878
1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111601001
1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080873
1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
CID 111098373
1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970363
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980036

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 111081015) is 1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is Cc1cc(C)cc(N/C(N)=N/CC2(c3ccccc3C)CCOCC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is NMMNMXBOPGPQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-16-12-17(2)14-19(13-16)25-21(23)24-15-22(8-10-26-11-9-22)20-7-5-4-6-18(20)3/h4-7,12-14H,8-11,15H2,1-3H3,(H3,23,24,25).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 351.49 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111081015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).