N-amino-N-(2-ethoxybenzoyl)butanimidamide

C13H19N3O2 — CID 91068067

IUPACN-amino-N-(2-ethoxybenzoyl)butanimidamide
SMILES[H]/N=C(\CCC)N(N)C(=O)c1ccccc1OCC
InChIInChI=1S/C13H19N3O2/c1-3-7-12(14)16(15)13(17)10-8-5-6-9-11(10)18-4-2/h5-6,8-9,14H,3-4,7,15H2,1-2H3/b14-12+
InChIKeyIJLPYRYJPGFMRJ-WYMLVPIESA-N
MW249.31 g/mol
LogP2.18
Rot. Bonds5

About N-amino-N-(2-ethoxybenzoyl)butanimidamide

N-amino-N-(2-ethoxybenzoyl)butanimidamide (PubChem CID 91068067) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-amino-N-(2-ethoxybenzoyl)butanimidamide.

Molecular Properties

Compound NameN-amino-N-(2-ethoxybenzoyl)butanimidamide
PubChem CID91068067
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-amino-N-(2-ethoxybenzoyl)butanimidamide
SMILES[H]/N=C(\CCC)N(N)C(=O)c1ccccc1OCC
InChIInChI=1S/C13H19N3O2/c1-3-7-12(14)16(15)13(17)10-8-5-6-9-11(10)18-4-2/h5-6,8-9,14H,3-4,7,15H2,1-2H3/b14-12+
InChIKeyIJLPYRYJPGFMRJ-WYMLVPIESA-N
XLogP2.18
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2-ethoxy-N-methylbenzamide
CID 142472808
ethane;1-(2-ethoxyphenyl)propan-1-one
CID 145111899
N,N-bis(2-cyanoethyl)-2-ethoxybenzamide
CID 2207652
N-pentanoyl-2-phenoxybenzohydrazide
CID 70179060
N-(2-bromoethyl)-N-butyl-2-ethoxybenzamide
CID 80659573
2-ethoxybenzoyl bromide
CID 19426336
2-ethoxybenzoic acid;zinc
CID 172723273
2-ethoxybenzenecarboperoxoic acid
CID 22314606
2-amino-1-(2-ethoxyphenyl)butan-1-one
CID 116583912
3-(dimethylamino)-1-(2-ethoxyphenyl)propan-1-one
CID 115345793
2-[(2-hydroxyphenyl)methoxy]-N-[2-[(2-hydroxyphenyl)methoxy]benzoyl]benzohydrazide
CID 175522204
N-(2-chloroethyl)-2-ethoxy-N-ethylbenzamide
CID 63395258

Frequently Asked Questions

What is the IUPAC name of N-amino-N-(2-ethoxybenzoyl)butanimidamide?
The IUPAC name of N-amino-N-(2-ethoxybenzoyl)butanimidamide (CID 91068067) is N-amino-N-(2-ethoxybenzoyl)butanimidamide.
What is the SMILES notation for N-amino-N-(2-ethoxybenzoyl)butanimidamide?
The canonical SMILES for N-amino-N-(2-ethoxybenzoyl)butanimidamide is [H]/N=C(\CCC)N(N)C(=O)c1ccccc1OCC.
What is the InChIKey of N-amino-N-(2-ethoxybenzoyl)butanimidamide?
The InChIKey is IJLPYRYJPGFMRJ-WYMLVPIESA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-7-12(14)16(15)13(17)10-8-5-6-9-11(10)18-4-2/h5-6,8-9,14H,3-4,7,15H2,1-2H3/b14-12+.
What are the key properties of N-amino-N-(2-ethoxybenzoyl)butanimidamide?
N-amino-N-(2-ethoxybenzoyl)butanimidamide has a molecular weight of 249.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-(2-ethoxybenzoyl)butanimidamide is sourced from PubChem (CID 91068067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).