4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide

C12H17N3O2 — CID 113269006

IUPAC4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C)CC(N)=O)ccc1N
InChIInChI=1S/C12H17N3O2/c1-7-5-9(3-4-10(7)13)12(17)15-8(2)6-11(14)16/h3-5,8H,6,13H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyZLGFSZHDGOEFDL-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.57
Rot. Bonds4

About 4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide

4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide (PubChem CID 113269006) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide
PubChem CID113269006
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C)CC(N)=O)ccc1N
InChIInChI=1S/C12H17N3O2/c1-7-5-9(3-4-10(7)13)12(17)15-8(2)6-11(14)16/h3-5,8H,6,13H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyZLGFSZHDGOEFDL-UHFFFAOYSA-N
XLogP0.57
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-oxobutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115649751
5-[(4-amino-3-methylbenzoyl)amino]hexanoic acid
CID 82846742
2-amino-N-(4-amino-4-oxobutan-2-yl)-5-hydroxybenzamide
CID 102739283
4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide
CID 113268975
N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide
CID 107035767
(2R)-2-[(4-amino-3-methylbenzoyl)amino]propanoic acid
CID 78972566
3-[(3,4-dimethylbenzoyl)amino]butanoic acid
CID 18370046
4-amino-3-methyl-N-(3-methylpentan-2-yl)benzamide
CID 54950141
N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
3-amino-N-butan-2-yl-4-methylbenzamide
CID 16771437
3-amino-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 93081126
4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 93081057

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide?
The IUPAC name of 4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide (CID 113269006) is 4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide.
What is the SMILES notation for 4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide?
The canonical SMILES for 4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide is Cc1cc(C(=O)NC(C)CC(N)=O)ccc1N.
What is the InChIKey of 4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide?
The InChIKey is ZLGFSZHDGOEFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7-5-9(3-4-10(7)13)12(17)15-8(2)6-11(14)16/h3-5,8H,6,13H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of 4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide?
4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide has a molecular weight of 235.29 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 113269006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).