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

C19H31ClIN3O — CID 111179536

IUPAC2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)NCC(C)C.I
InChIInChI=1S/C19H30ClN3O.HI/c1-4-21-18(22-13-15(2)3)23-14-19(8-10-24-11-9-19)16-6-5-7-17(20)12-16;/h5-7,12,15H,4,8-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyUHLINQOHHZWHDG-UHFFFAOYSA-N
MW479.83 g/mol
LogP4.22
Rot. Bonds6

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

2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111179536) has the molecular formula C19H31ClIN3O and a molecular weight of 479.83 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111179536
Molecular FormulaC19H31ClIN3O
Molecular Weight479.83 g/mol
Exact Mass479.12
IUPAC Name2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)NCC(C)C.I
InChIInChI=1S/C19H30ClN3O.HI/c1-4-21-18(22-13-15(2)3)23-14-19(8-10-24-11-9-19)16-6-5-7-17(20)12-16;/h5-7,12,15H,4,8-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyUHLINQOHHZWHDG-UHFFFAOYSA-N
XLogP4.22
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.83
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-methoxypropyl)guanidine;hydroiodide
CID 110973566
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963033
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111771965
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404247
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111262820
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111986702
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640085
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180485
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180013
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640221
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111179536) is 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)NCC(C)C.I.
What is the InChIKey of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is UHLINQOHHZWHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3O.HI/c1-4-21-18(22-13-15(2)3)23-14-19(8-10-24-11-9-19)16-6-5-7-17(20)12-16;/h5-7,12,15H,4,8-11,13-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 479.83 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111179536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).