1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

C20H31Cl2N3O3 — CID 111406737

IUPAC1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCC1(c2ccc(Cl)cc2Cl)CCOCC1
InChIInChI=1S/C20H31Cl2N3O3/c1-23-19(24-8-3-9-27-13-12-26-2)25-15-20(6-10-28-11-7-20)17-5-4-16(21)14-18(17)22/h4-5,14H,3,6-13,15H2,1-2H3,(H2,23,24,25)
InChIKeyYUZHAEMKENUFJZ-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.26
Rot. Bonds10

About 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (PubChem CID 111406737) has the molecular formula C20H31Cl2N3O3 and a molecular weight of 432.39 g/mol. Its IUPAC name is 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
PubChem CID111406737
Molecular FormulaC20H31Cl2N3O3
Molecular Weight432.39 g/mol
Exact Mass431.17
IUPAC Name1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCC1(c2ccc(Cl)cc2Cl)CCOCC1
InChIInChI=1S/C20H31Cl2N3O3/c1-23-19(24-8-3-9-27-13-12-26-2)25-15-20(6-10-28-11-7-20)17-5-4-16(21)14-18(17)22/h4-5,14H,3,6-13,15H2,1-2H3,(H2,23,24,25)
InChIKeyYUZHAEMKENUFJZ-UHFFFAOYSA-N
XLogP3.26
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939517
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111548012
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111406258
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111836345
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544741
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111640274
2-amino-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-methoxypropanamide;hydrochloride
CID 120987373
1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111693144
1-[(2,4-dichlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111198383
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111840225
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975744
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111406142

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (CID 111406737) is 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCCOC)NCC1(c2ccc(Cl)cc2Cl)CCOCC1.
What is the InChIKey of 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The InChIKey is YUZHAEMKENUFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Cl2N3O3/c1-23-19(24-8-3-9-27-13-12-26-2)25-15-20(6-10-28-11-7-20)17-5-4-16(21)14-18(17)22/h4-5,14H,3,6-13,15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine has a molecular weight of 432.39 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111406737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).