N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide

C17H26N4O2 — CID 109452391

IUPACN-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C17H26N4O2/c1-6-18-15(20-12-16(2,3)17(20,4)5)19-11-13-8-7-9-14(10-13)21(22)23/h7-10H,6,11-12H2,1-5H3,(H,18,19)
InChIKeyXNIXJUWYEOSJTG-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.18
Rot. Bonds4

About N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide

N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide (PubChem CID 109452391) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide
PubChem CID109452391
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC NameN-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C17H26N4O2/c1-6-18-15(20-12-16(2,3)17(20,4)5)19-11-13-8-7-9-14(10-13)21(22)23/h7-10H,6,11-12H2,1-5H3,(H,18,19)
InChIKeyXNIXJUWYEOSJTG-UHFFFAOYSA-N
XLogP3.18
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.18
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956067
N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide
CID 109451989
N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109452851
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'-(thiophen-2-ylmethyl)azetidine-1-carboximidamide
CID 109453208
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109452790
N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111378582
N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111346482
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 109469171
N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109454385
N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111732162
N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109452735

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide?
The IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide (CID 109452391) is N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide?
The canonical SMILES for N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide?
The InChIKey is XNIXJUWYEOSJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-6-18-15(20-12-16(2,3)17(20,4)5)19-11-13-8-7-9-14(10-13)21(22)23/h7-10H,6,11-12H2,1-5H3,(H,18,19).
What are the key properties of N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide?
N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide has a molecular weight of 318.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide is sourced from PubChem (CID 109452391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).