3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide

C12H18N4O2 — CID 112578538

IUPAC3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide
SMILESCC(C)N(CC(N)=O)c1c(N)cccc1C(N)=O
InChIInChI=1S/C12H18N4O2/c1-7(2)16(6-10(14)17)11-8(12(15)18)4-3-5-9(11)13/h3-5,7H,6,13H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyGNGSRWQWCBBGPW-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.07
Rot. Bonds5

About 3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide

3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide (PubChem CID 112578538) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide.

Molecular Properties

Compound Name3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide
PubChem CID112578538
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide
SMILESCC(C)N(CC(N)=O)c1c(N)cccc1C(N)=O
InChIInChI=1S/C12H18N4O2/c1-7(2)16(6-10(14)17)11-8(12(15)18)4-3-5-9(11)13/h3-5,7H,6,13H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyGNGSRWQWCBBGPW-UHFFFAOYSA-N
XLogP0.07
TPSA115.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzamide
CID 112578601
3-amino-2-[bis(2-methylpropyl)amino]benzamide
CID 112578297
3-amino-2-[2-methoxyethyl(pentan-3-yl)amino]benzamide
CID 115934610
3-amino-N-(2-amino-2-oxoethyl)-2-bromo-N-propan-2-ylbenzamide
CID 113366951
3-amino-2-[bis(2-hydroxyethyl)amino]benzamide
CID 112578295
3-amino-2-(N-ethylanilino)benzamide
CID 112577869
methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate
CID 112578588
3-amino-2-[methyl-(4-methylcyclohexyl)amino]benzamide
CID 112578354
3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzamide
CID 115934270
2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
CID 114903004
methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103931
3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
CID 112578598

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide?
The IUPAC name of 3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide (CID 112578538) is 3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide.
What is the SMILES notation for 3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide?
The canonical SMILES for 3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide is CC(C)N(CC(N)=O)c1c(N)cccc1C(N)=O.
What is the InChIKey of 3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide?
The InChIKey is GNGSRWQWCBBGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-7(2)16(6-10(14)17)11-8(12(15)18)4-3-5-9(11)13/h3-5,7H,6,13H2,1-2H3,(H2,14,17)(H2,15,18).
What are the key properties of 3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide?
3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide has a molecular weight of 250.30 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzamide is sourced from PubChem (CID 112578538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).