3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide

C13H19N3O2 — CID 54906297

IUPAC3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide
SMILESCCCCN(CC(N)=O)C(=O)c1cccc(N)c1
InChIInChI=1S/C13H19N3O2/c1-2-3-7-16(9-12(15)17)13(18)10-5-4-6-11(14)8-10/h4-6,8H,2-3,7,9,14H2,1H3,(H2,15,17)
InChIKeyVDYFTOKBRYTKDA-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.00
Rot. Bonds6

About 3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide

3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide (PubChem CID 54906297) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide.

Molecular Properties

Compound Name3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide
PubChem CID54906297
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide
SMILESCCCCN(CC(N)=O)C(=O)c1cccc(N)c1
InChIInChI=1S/C13H19N3O2/c1-2-3-7-16(9-12(15)17)13(18)10-5-4-6-11(14)8-10/h4-6,8H,2-3,7,9,14H2,1H3,(H2,15,17)
InChIKeyVDYFTOKBRYTKDA-UHFFFAOYSA-N
XLogP1.00
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide?
The IUPAC name of 3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide (CID 54906297) is 3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide.
What is the SMILES notation for 3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide?
The canonical SMILES for 3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide is CCCCN(CC(N)=O)C(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide?
The InChIKey is VDYFTOKBRYTKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-3-7-16(9-12(15)17)13(18)10-5-4-6-11(14)8-10/h4-6,8H,2-3,7,9,14H2,1H3,(H2,15,17).
What are the key properties of 3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide?
3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide has a molecular weight of 249.31 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide is sourced from PubChem (CID 54906297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).