1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

C19H28ClN3O2 — CID 111834933

IUPAC1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCCO1)NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C19H28ClN3O2/c1-21-18(22-13-15-5-4-10-25-15)23-14-19(8-11-24-12-9-19)16-6-2-3-7-17(16)20/h2-3,6-7,15H,4-5,8-14H2,1H3,(H2,21,22,23)
InChIKeyPHOIOPNAIPATHI-UHFFFAOYSA-N
MW365.91 g/mol
LogP2.73
Rot. Bonds5

About 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111834933) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111834933
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCCO1)NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C19H28ClN3O2/c1-21-18(22-13-15-5-4-10-25-15)23-14-19(8-11-24-12-9-19)16-6-2-3-7-17(16)20/h2-3,6-7,15H,4-5,8-14H2,1H3,(H2,21,22,23)
InChIKeyPHOIOPNAIPATHI-UHFFFAOYSA-N
XLogP2.73
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 52.73
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-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111840225
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111833822
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139738
2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111136527
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544741
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111836345
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409194
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 111544379
1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138367
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111548012
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111262817
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111834212

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111834933) is 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is C/N=C(\NCC1CCCO1)NCC1(c2ccccc2Cl)CCOCC1.
What is the InChIKey of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is PHOIOPNAIPATHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-21-18(22-13-15-5-4-10-25-15)23-14-19(8-11-24-12-9-19)16-6-2-3-7-17(16)20/h2-3,6-7,15H,4-5,8-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 365.91 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111834933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).