2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide

C13H21N3O2 — CID 11402489

IUPAC2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide
SMILESCC[N+]([O-])(CC)CCNC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H21N3O2/c1-3-16(18,4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
InChIKeyXZUBTFJLMSLSFU-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.35
Rot. Bonds6

About 2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide

2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide (PubChem CID 11402489) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide.

Molecular Properties

Compound Name2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide
PubChem CID11402489
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide
SMILESCC[N+]([O-])(CC)CCNC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H21N3O2/c1-3-16(18,4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
InChIKeyXZUBTFJLMSLSFU-UHFFFAOYSA-N
XLogP1.35
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-(diethylamino)ethyl]benzamide;copper;hydrochloride
CID 70426685
4-amino-N-(3-methylsulfanylpropyl)benzamide
CID 63981762
4-amino-N-(2-hydroxyethyl)benzamide;ethane;molecular hydrogen
CID 156799285
4-amino-N-[3-(dimethylamino)-3-oxopropyl]benzamide;hydrochloride
CID 119731255
N-[2-(4-aminophenyl)ethyl]-4-propylbenzamide
CID 119549241
4-amino-N-[[(4-aminobenzoyl)amino]methyl]benzamide
CID 22949694
4-amino-N-[2-(4-aminophenyl)ethyl]benzamide
CID 110483115
4-(4-aminophenyl)-N-(2-methoxyethyl)benzamide
CID 91665664
4-[[2-(4-aminophenyl)acetyl]amino]-N-propylbenzamide
CID 54795720
4-amino-N-(2-butoxyethyl)benzamide
CID 61171616
4-amino-N-[2-(methylsulfamoyl)ethyl]benzamide
CID 106332797
4-amino-N-[2-(ethylamino)-2-oxoethyl]benzamide;hydrochloride
CID 119689751

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide?
The IUPAC name of 2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide (CID 11402489) is 2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide.
What is the SMILES notation for 2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide?
The canonical SMILES for 2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide is CC[N+]([O-])(CC)CCNC(=O)c1ccc(N)cc1.
What is the InChIKey of 2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide?
The InChIKey is XZUBTFJLMSLSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-16(18,4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17).
What are the key properties of 2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide?
2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide has a molecular weight of 251.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminobenzoyl)amino]-N,N-diethylethanamine oxide is sourced from PubChem (CID 11402489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).