2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide

C19H30Cl2IN3O2 — CID 111897188

IUPAC2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCCOCC.I
InChIInChI=1S/C19H29Cl2N3O2.HI/c1-3-22-18(23-9-12-25-4-2)24-14-19(7-10-26-11-8-19)16-6-5-15(20)13-17(16)21;/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,22,23,24);1H
InChIKeyOAEQRLJKCZKWAC-UHFFFAOYSA-N
MW530.28 g/mol
LogP4.25
Rot. Bonds8

About 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide

2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111897188) has the molecular formula C19H30Cl2IN3O2 and a molecular weight of 530.28 g/mol. Its IUPAC name is 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
PubChem CID111897188
Molecular FormulaC19H30Cl2IN3O2
Molecular Weight530.28 g/mol
Exact Mass529.08
IUPAC Name2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCCOCC.I
InChIInChI=1S/C19H29Cl2N3O2.HI/c1-3-22-18(23-9-12-25-4-2)24-14-19(7-10-26-11-8-19)16-6-5-15(20)13-17(16)21;/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,22,23,24);1H
InChIKeyOAEQRLJKCZKWAC-UHFFFAOYSA-N
XLogP4.25
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.28
LogP ≤ 54.25
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

1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111870736
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472243
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111188305
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850052
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111393274
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111839798
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939517
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973566
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
4-acetyl-N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962475
1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464255
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404247

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide (CID 111897188) is 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCCOCC.I.
What is the InChIKey of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is OAEQRLJKCZKWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Cl2N3O2.HI/c1-3-22-18(23-9-12-25-4-2)24-14-19(7-10-26-11-8-19)16-6-5-15(20)13-17(16)21;/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 530.28 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111897188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).