N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide

C21H31N5 — CID 109453102

IUPACN'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nccn1Cc1ccccc1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C21H31N5/c1-6-22-19(26-16-20(2,3)21(26,4)5)24-14-18-23-12-13-25(18)15-17-10-8-7-9-11-17/h7-13H,6,14-16H2,1-5H3,(H,22,24)
InChIKeyZGJSIGMENAHKTE-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.52
Rot. Bonds5

About N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide

N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide (PubChem CID 109453102) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
PubChem CID109453102
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC NameN'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nccn1Cc1ccccc1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C21H31N5/c1-6-22-19(26-16-20(2,3)21(26,4)5)24-14-18-23-12-13-25(18)15-17-10-8-7-9-11-17/h7-13H,6,14-16H2,1-5H3,(H,22,24)
InChIKeyZGJSIGMENAHKTE-UHFFFAOYSA-N
XLogP3.52
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488821
N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443010
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111790719
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979203
N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109454385
2-[2-(1-benzylimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914921
N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453173
N-ethyl-N'-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109454028
N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide
CID 109452391
1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine
CID 111911648
N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109452735
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497849

Frequently Asked Questions

What is the IUPAC name of N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The IUPAC name of N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide (CID 109453102) is N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide.
What is the SMILES notation for N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The canonical SMILES for N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide is CCN/C(=N\Cc1nccn1Cc1ccccc1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The InChIKey is ZGJSIGMENAHKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-6-22-19(26-16-20(2,3)21(26,4)5)24-14-18-23-12-13-25(18)15-17-10-8-7-9-11-17/h7-13H,6,14-16H2,1-5H3,(H,22,24).
What are the key properties of N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide?
N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide has a molecular weight of 353.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide is sourced from PubChem (CID 109453102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).