1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine

C23H30ClN3O2 — CID 111836335

IUPAC1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C23H30ClN3O2/c1-3-25-22(26-16-18-8-4-7-11-21(18)28-2)27-17-23(12-14-29-15-13-23)19-9-5-6-10-20(19)24/h4-11H,3,12-17H2,1-2H3,(H2,25,26,27)
InChIKeyCJXQWQCTLKMKCE-UHFFFAOYSA-N
MW415.97 g/mol
LogP4.15
Rot. Bonds7

About 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine

1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine (PubChem CID 111836335) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
PubChem CID111836335
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C23H30ClN3O2/c1-3-25-22(26-16-18-8-4-7-11-21(18)28-2)27-17-23(12-14-29-15-13-23)19-9-5-6-10-20(19)24/h4-11H,3,12-17H2,1-2H3,(H2,25,26,27)
InChIKeyCJXQWQCTLKMKCE-UHFFFAOYSA-N
XLogP4.15
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.15
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-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111217079
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111828869
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111175116
2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
CID 111781582
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine
CID 111844901
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111879218
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937327
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544741
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111266997
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110967980
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111184147
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111903023

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine (CID 111836335) is 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1OC)NCC1(c2ccccc2Cl)CCOCC1.
What is the InChIKey of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The InChIKey is CJXQWQCTLKMKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-3-25-22(26-16-18-8-4-7-11-21(18)28-2)27-17-23(12-14-29-15-13-23)19-9-5-6-10-20(19)24/h4-11H,3,12-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine has a molecular weight of 415.97 g/mol, XLogP of 4.15, 7 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]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111836335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).