2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine

C22H37N3O2 — CID 111081292

IUPAC2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine
SMILESCOc1ccc(C2(C/N=C(\N)NC(C)CCCC(C)C)CCOCC2)cc1
InChIInChI=1S/C22H37N3O2/c1-17(2)6-5-7-18(3)25-21(23)24-16-22(12-14-27-15-13-22)19-8-10-20(26-4)11-9-19/h8-11,17-18H,5-7,12-16H2,1-4H3,(H3,23,24,25)
InChIKeyZVUFCVXYZQPFCW-UHFFFAOYSA-N
MW375.56 g/mol
LogP3.86
Rot. Bonds9

About 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine

2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine (PubChem CID 111081292) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine
PubChem CID111081292
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Name2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine
SMILESCOc1ccc(C2(C/N=C(\N)NC(C)CCCC(C)C)CCOCC2)cc1
InChIInChI=1S/C22H37N3O2/c1-17(2)6-5-7-18(3)25-21(23)24-16-22(12-14-27-15-13-22)19-8-10-20(26-4)11-9-19/h8-11,17-18H,5-7,12-16H2,1-4H3,(H3,23,24,25)
InChIKeyZVUFCVXYZQPFCW-UHFFFAOYSA-N
XLogP3.86
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.86
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

2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111081333
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine
CID 111067990
2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111024362
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111081288
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111081304
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081287
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111714806
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402053
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111599561
2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111044199
1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080572

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine (CID 111081292) is 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine is COc1ccc(C2(C/N=C(\N)NC(C)CCCC(C)C)CCOCC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine?
The InChIKey is ZVUFCVXYZQPFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-17(2)6-5-7-18(3)25-21(23)24-16-22(12-14-27-15-13-22)19-8-10-20(26-4)11-9-19/h8-11,17-18H,5-7,12-16H2,1-4H3,(H3,23,24,25).
What are the key properties of 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine?
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine has a molecular weight of 375.56 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111081292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).