2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide

C16H23ClIN3O — CID 111464779

IUPAC2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CC1(c2ccccc2Cl)CCOCC1.I
InChIInChI=1S/C16H22ClN3O.HI/c1-2-9-19-15(18)20-12-16(7-10-21-11-8-16)13-5-3-4-6-14(13)17;/h2-6H,1,7-12H2,(H3,18,19,20);1H
InChIKeyHHXQDBLEMINXNO-UHFFFAOYSA-N
MW435.74 g/mol
LogP3.10
Rot. Bonds5

About 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide

2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide (PubChem CID 111464779) has the molecular formula C16H23ClIN3O and a molecular weight of 435.74 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
PubChem CID111464779
Molecular FormulaC16H23ClIN3O
Molecular Weight435.74 g/mol
Exact Mass435.06
IUPAC Name2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CC1(c2ccccc2Cl)CCOCC1.I
InChIInChI=1S/C16H22ClN3O.HI/c1-2-9-19-15(18)20-12-16(7-10-21-11-8-16)13-5-3-4-6-14(13)17;/h2-6H,1,7-12H2,(H3,18,19,20);1H
InChIKeyHHXQDBLEMINXNO-UHFFFAOYSA-N
XLogP3.10
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.74
LogP ≤ 53.10
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111805275
N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111805279
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980036
1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081399
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111081389
1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081007
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111081390
2-[2-(4-hydroxyoxan-4-yl)ethyl]-1-prop-2-enylguanidine;hydroiodide
CID 137158975
2-[4-(2-chlorophenyl)oxan-4-yl]ethanamine
CID 82084431
2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 120662733
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111081118
2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide;hydrochloride
CID 119320209

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide (CID 111464779) is 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide is C=CCN/C(N)=N/CC1(c2ccccc2Cl)CCOCC1.I.
What is the InChIKey of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide?
The InChIKey is HHXQDBLEMINXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O.HI/c1-2-9-19-15(18)20-12-16(7-10-21-11-8-16)13-5-3-4-6-14(13)17;/h2-6H,1,7-12H2,(H3,18,19,20);1H.
What are the key properties of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide?
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide has a molecular weight of 435.74 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111464779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).