1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine

C20H33N3O2 — CID 111623272

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1OC)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C20H33N3O2/c1-20(2,3)18-16(10-8-12-25-18)14-23-19(21-4)22-13-15-9-6-7-11-17(15)24-5/h6-7,9,11,16,18H,8,10,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyOBAJVMXABQPVLX-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.20
Rot. Bonds5

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine

1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111623272) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111623272
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1OC)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C20H33N3O2/c1-20(2,3)18-16(10-8-12-25-18)14-23-19(21-4)22-13-15-9-6-7-11-17(15)24-5/h6-7,9,11,16,18H,8,10,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyOBAJVMXABQPVLX-UHFFFAOYSA-N
XLogP3.20
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.20
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-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983126
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138447
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111624270
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111215622
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111622791
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620386
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620385
1-[(5-bromothiophen-2-yl)methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine
CID 111623106
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine
CID 111624552
1-[(2-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111623410
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111216136

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (CID 111623272) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1OC)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is OBAJVMXABQPVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-20(2,3)18-16(10-8-12-25-18)14-23-19(21-4)22-13-15-9-6-7-11-17(15)24-5/h6-7,9,11,16,18H,8,10,12-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 347.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111623272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).