2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine

C22H29N3O2 — CID 111068034

IUPAC2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CC2(c3ccccc3)CCOCC2)cc1
InChIInChI=1S/C22H29N3O2/c1-17(2)27-20-10-8-19(9-11-20)25-21(23)24-16-22(12-14-26-15-13-22)18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H3,23,24,25)
InChIKeyXCVGYKOZTUGAEY-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.95
Rot. Bonds6

About 2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111068034) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111068034
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CC2(c3ccccc3)CCOCC2)cc1
InChIInChI=1S/C22H29N3O2/c1-17(2)27-20-10-8-19(9-11-20)25-21(23)24-16-22(12-14-26-15-13-22)18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H3,23,24,25)
InChIKeyXCVGYKOZTUGAEY-UHFFFAOYSA-N
XLogP3.95
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-propan-2-yloxyphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080899
2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine
CID 111067990
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111081304
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111805275
2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine
CID 113252878
2-(2-morpholin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024489
2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111099914
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080873
1-phenyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110924654
1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111080569
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111080972

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111068034) is 2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(N)=N/CC2(c3ccccc3)CCOCC2)cc1.
What is the InChIKey of 2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is XCVGYKOZTUGAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-17(2)27-20-10-8-19(9-11-20)25-21(23)24-16-22(12-14-26-15-13-22)18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H3,23,24,25).
What are the key properties of 2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 367.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111068034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).