2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide

C10H21N3O4 — CID 76924806

IUPAC2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)N(CCO)CCO)C(N)=NO
InChIInChI=1S/C10H21N3O4/c1-7(2)8(9(11)12-17)10(16)13(3-5-14)4-6-15/h7-8,14-15,17H,3-6H2,1-2H3,(H2,11,12)
InChIKeyROCARJTTYKYOJB-UHFFFAOYSA-N
MW247.29 g/mol
LogP-1.18
Rot. Bonds7

About 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide

2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide (PubChem CID 76924806) has the molecular formula C10H21N3O4 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide
PubChem CID76924806
Molecular FormulaC10H21N3O4
Molecular Weight247.29 g/mol
Exact Mass247.15
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)N(CCO)CCO)C(N)=NO
InChIInChI=1S/C10H21N3O4/c1-7(2)8(9(11)12-17)10(16)13(3-5-14)4-6-15/h7-8,14-15,17H,3-6H2,1-2H3,(H2,11,12)
InChIKeyROCARJTTYKYOJB-UHFFFAOYSA-N
XLogP-1.18
TPSA119.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide (CID 76924806) is 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide is CC(C)C(C(=O)N(CCO)CCO)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide?
The InChIKey is ROCARJTTYKYOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O4/c1-7(2)8(9(11)12-17)10(16)13(3-5-14)4-6-15/h7-8,14-15,17H,3-6H2,1-2H3,(H2,11,12).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide?
2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide has a molecular weight of 247.29 g/mol, XLogP of -1.18, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide is sourced from PubChem (CID 76924806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).