1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide

C17H26Cl2IN3O2 — CID 111306354

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCOCC1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C17H25Cl2N3O2.HI/c1-3-20-16(21-12-17(23)6-8-24-9-7-17)22(2)11-13-4-5-14(18)15(19)10-13;/h4-5,10,23H,3,6-9,11-12H2,1-2H3,(H,20,21);1H
InChIKeyYWYMEQYIOLRPMJ-UHFFFAOYSA-N
MW502.22 g/mol
LogP3.55
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide

1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111306354) has the molecular formula C17H26Cl2IN3O2 and a molecular weight of 502.22 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111306354
Molecular FormulaC17H26Cl2IN3O2
Molecular Weight502.22 g/mol
Exact Mass501.04
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCOCC1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C17H25Cl2N3O2.HI/c1-3-20-16(21-12-17(23)6-8-24-9-7-17)22(2)11-13-4-5-14(18)15(19)10-13;/h4-5,10,23H,3,6-9,11-12H2,1-2H3,(H,20,21);1H
InChIKeyYWYMEQYIOLRPMJ-UHFFFAOYSA-N
XLogP3.55
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.22
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine
CID 111546135
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine
CID 111366951
2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111306373
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514637
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119133157
N-[2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111306265
3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111419295
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111306340
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111306467
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111306047
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111306240
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271222

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide (CID 111306354) is 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CC1(O)CCOCC1)N(C)Cc1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is YWYMEQYIOLRPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N3O2.HI/c1-3-20-16(21-12-17(23)6-8-24-9-7-17)22(2)11-13-4-5-14(18)15(19)10-13;/h4-5,10,23H,3,6-9,11-12H2,1-2H3,(H,20,21);1H.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide?
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 502.22 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111306354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).