2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide

C19H31ClIN3O2 — CID 110973566

IUPAC2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)NCCCOC.I
InChIInChI=1S/C19H30ClN3O2.HI/c1-3-21-18(22-10-5-11-24-2)23-15-19(8-12-25-13-9-19)16-6-4-7-17(20)14-16;/h4,6-7,14H,3,5,8-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyZFLOOBCGEKLOEZ-UHFFFAOYSA-N
MW495.83 g/mol
LogP3.60
Rot. Bonds8

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

2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 110973566) has the molecular formula C19H31ClIN3O2 and a molecular weight of 495.83 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID110973566
Molecular FormulaC19H31ClIN3O2
Molecular Weight495.83 g/mol
Exact Mass495.11
IUPAC Name2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)NCCCOC.I
InChIInChI=1S/C19H30ClN3O2.HI/c1-3-21-18(22-10-5-11-24-2)23-15-19(8-12-25-13-9-19)16-6-4-7-17(20)14-16;/h4,6-7,14H,3,5,8-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyZFLOOBCGEKLOEZ-UHFFFAOYSA-N
XLogP3.60
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.83
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404247
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973559
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652151
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111640072
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963033
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111638861
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111393274
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643425
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111629375

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (CID 110973566) is 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)NCCCOC.I.
What is the InChIKey of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is ZFLOOBCGEKLOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3O2.HI/c1-3-21-18(22-10-5-11-24-2)23-15-19(8-12-25-13-9-19)16-6-4-7-17(20)14-16;/h4,6-7,14H,3,5,8-13,15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 495.83 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 110973566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).