N-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide

C19H32IN3O — CID 109451770

IUPACN-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(C)c(OC)c1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C19H31N3O.HI/c1-14-8-9-15(12-16(14)23-7)10-11-21-17(20-6)22-13-18(2,3)19(22,4)5;/h8-9,12H,10-11,13H2,1-7H3,(H,20,21);1H
InChIKeyCSOHKKUNIBSJCB-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.86
Rot. Bonds4

About N-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide

N-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (PubChem CID 109451770) has the molecular formula C19H32IN3O and a molecular weight of 445.39 g/mol. Its IUPAC name is N-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
PubChem CID109451770
Molecular FormulaC19H32IN3O
Molecular Weight445.39 g/mol
Exact Mass445.16
IUPAC NameN-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(C)c(OC)c1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C19H31N3O.HI/c1-14-8-9-15(12-16(14)23-7)10-11-21-17(20-6)22-13-18(2,3)19(22,4)5;/h8-9,12H,10-11,13H2,1-7H3,(H,20,21);1H
InChIKeyCSOHKKUNIBSJCB-UHFFFAOYSA-N
XLogP3.86
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
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

N-[2-(4-methoxyphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109452664
methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate
CID 109452967
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111459315
N,N-dimethyl-3-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109453275
N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453071
2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109484890
methyl 4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzoate;hydroiodide
CID 109451908
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738062
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111589868
N-(3-methoxypropyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453350

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (CID 109451770) is N-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(C)c(OC)c1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The InChIKey is CSOHKKUNIBSJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O.HI/c1-14-8-9-15(12-16(14)23-7)10-11-21-17(20-6)22-13-18(2,3)19(22,4)5;/h8-9,12H,10-11,13H2,1-7H3,(H,20,21);1H.
What are the key properties of N-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
N-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide has a molecular weight of 445.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxy-4-methylphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).