3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide

C20H28N6O3 — CID 138535443

IUPAC3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide
SMILESCC(C)(CCCNc1ccc(C(N)=O)cc1NO)Nc1ccc(C(N)=O)cc1N
InChIInChI=1S/C20H28N6O3/c1-20(2,25-15-6-4-12(18(22)27)10-14(15)21)8-3-9-24-16-7-5-13(19(23)28)11-17(16)26-29/h4-7,10-11,24-26,29H,3,8-9,21H2,1-2H3,(H2,22,27)(H2,23,28)
InChIKeyVCSIPEIRZBZIAW-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.35
Rot. Bonds10

About 3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide

3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide (PubChem CID 138535443) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide
PubChem CID138535443
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide
SMILESCC(C)(CCCNc1ccc(C(N)=O)cc1NO)Nc1ccc(C(N)=O)cc1N
InChIInChI=1S/C20H28N6O3/c1-20(2,25-15-6-4-12(18(22)27)10-14(15)21)8-3-9-24-16-7-5-13(19(23)28)11-17(16)26-29/h4-7,10-11,24-26,29H,3,8-9,21H2,1-2H3,(H2,22,27)(H2,23,28)
InChIKeyVCSIPEIRZBZIAW-UHFFFAOYSA-N
XLogP2.35
TPSA168.52 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 52.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(3-ethylpentan-3-ylamino)benzamide
CID 65039779
3-amino-4-(3-methylsulfinylpropylamino)benzamide
CID 113487205
tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate
CID 131997583
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
3-amino-4-(2,2-dimethylpropylamino)benzamide
CID 61166870
3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide
CID 156790437
3-amino-4-(3-methylbutylamino)benzamide
CID 43448346
3-amino-4-(ethylamino)benzamide
CID 43448330
3-amino-4-(3,3-dimethylbutan-2-ylamino)benzamide
CID 104827416
4-amino-3-(6-hydroxyhexylamino)benzamide
CID 107843999
3-amino-4-[(2-amino-2-oxoethyl)amino]benzamide
CID 43448331
4-amino-3-(2-methylbutan-2-ylamino)benzoic acid
CID 82791345

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide?
The IUPAC name of 3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide (CID 138535443) is 3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide.
What is the SMILES notation for 3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide?
The canonical SMILES for 3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide is CC(C)(CCCNc1ccc(C(N)=O)cc1NO)Nc1ccc(C(N)=O)cc1N.
What is the InChIKey of 3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide?
The InChIKey is VCSIPEIRZBZIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-20(2,25-15-6-4-12(18(22)27)10-14(15)21)8-3-9-24-16-7-5-13(19(23)28)11-17(16)26-29/h4-7,10-11,24-26,29H,3,8-9,21H2,1-2H3,(H2,22,27)(H2,23,28).
What are the key properties of 3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide?
3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide has a molecular weight of 400.48 g/mol, XLogP of 2.35, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[5-[4-carbamoyl-2-(hydroxyamino)anilino]-2-methylpentan-2-yl]amino]benzamide is sourced from PubChem (CID 138535443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).