3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide

C13H18N4O3 — CID 76926817

IUPAC3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide
SMILESCN(CC(N)=O)C(=O)C(Cc1ccccc1)C(N)=NO
InChIInChI=1S/C13H18N4O3/c1-17(8-11(14)18)13(19)10(12(15)16-20)7-9-5-3-2-4-6-9/h2-6,10,20H,7-8H2,1H3,(H2,14,18)(H2,15,16)
InChIKeyRNBGYZOJMOLYFE-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.46
Rot. Bonds6

About 3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide

3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide (PubChem CID 76926817) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide
PubChem CID76926817
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide
SMILESCN(CC(N)=O)C(=O)C(Cc1ccccc1)C(N)=NO
InChIInChI=1S/C13H18N4O3/c1-17(8-11(14)18)13(19)10(12(15)16-20)7-9-5-3-2-4-6-9/h2-6,10,20H,7-8H2,1H3,(H2,14,18)(H2,15,16)
InChIKeyRNBGYZOJMOLYFE-UHFFFAOYSA-N
XLogP-0.46
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-benzyl-3-hydroxyimino-N,N-dipropylpropanamide
CID 76925880
3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide
CID 76926379
N-(2-amino-2-oxoethyl)-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76926674
3-amino-2-benzyl-N-ethyl-3-hydroxyimino-N-(2-methoxyethyl)propanamide
CID 76924969
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 61198806
3-amino-N-(2-amino-2-oxoethyl)-N-methyl-2-phenylpropanamide
CID 62877301
3-amino-N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxyimino-N-methyl-2-phenylpropanamide
CID 76975466
3-amino-2-benzyl-N-cyclobutyl-3-hydroxyiminopropanamide
CID 76943418
2-amino-N-(2-amino-2-oxoethyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 76893046
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea
CID 107654469
2-amino-N'-hydroxy-3-phenylpropanimidamide
CID 24972923
N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76925666

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide?
The IUPAC name of 3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide (CID 76926817) is 3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide.
What is the SMILES notation for 3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide?
The canonical SMILES for 3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide is CN(CC(N)=O)C(=O)C(Cc1ccccc1)C(N)=NO.
What is the InChIKey of 3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide?
The InChIKey is RNBGYZOJMOLYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-17(8-11(14)18)13(19)10(12(15)16-20)7-9-5-3-2-4-6-9/h2-6,10,20H,7-8H2,1H3,(H2,14,18)(H2,15,16).
What are the key properties of 3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide?
3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide has a molecular weight of 278.31 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide is sourced from PubChem (CID 76926817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).