N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide

C18H30IN3O2 — CID 109453455

IUPACN-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C18H29N3O2.HI/c1-7-19-16(21-12-17(2,3)18(21,4)5)20-11-13-10-14(23-6)8-9-15(13)22;/h8-10,22H,7,11-12H2,1-6H3,(H,19,20);1H
InChIKeyLPCBBXDZHMEXAW-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.60
Rot. Bonds4

About N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide (PubChem CID 109453455) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
PubChem CID109453455
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC NameN-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C18H29N3O2.HI/c1-7-19-16(21-12-17(2,3)18(21,4)5)20-11-13-10-14(23-6)8-9-15(13)22;/h8-10,22H,7,11-12H2,1-6H3,(H,19,20);1H
InChIKeyLPCBBXDZHMEXAW-UHFFFAOYSA-N
XLogP3.60
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

N-[(2-hydroxy-5-methoxyphenyl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453574
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109452790
N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109454385
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453187
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109454002
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794004
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453245
1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111790874
N-ethyl-2,2,3,3-tetramethyl-N'-(thiophen-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide
CID 109453529
N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide
CID 109452391
1-ethyl-3-hexyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792704
N-[2-(4-methoxyphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109452664

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide (CID 109453455) is N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(OC)ccc1O)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
The InChIKey is LPCBBXDZHMEXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-7-19-16(21-12-17(2,3)18(21,4)5)20-11-13-10-14(23-6)8-9-15(13)22;/h8-10,22H,7,11-12H2,1-6H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109453455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).