2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide

C9H19N3O4 — CID 76924804

IUPAC2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide
SMILESCCC(C(=O)N(CCO)CCO)C(N)=NO
InChIInChI=1S/C9H19N3O4/c1-2-7(8(10)11-16)9(15)12(3-5-13)4-6-14/h7,13-14,16H,2-6H2,1H3,(H2,10,11)
InChIKeyOKQYDDILMMASON-UHFFFAOYSA-N
MW233.27 g/mol
LogP-1.43
Rot. Bonds7

About 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide

2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide (PubChem CID 76924804) has the molecular formula C9H19N3O4 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide
PubChem CID76924804
Molecular FormulaC9H19N3O4
Molecular Weight233.27 g/mol
Exact Mass233.14
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide
SMILESCCC(C(=O)N(CCO)CCO)C(N)=NO
InChIInChI=1S/C9H19N3O4/c1-2-7(8(10)11-16)9(15)12(3-5-13)4-6-14/h7,13-14,16H,2-6H2,1H3,(H2,10,11)
InChIKeyOKQYDDILMMASON-UHFFFAOYSA-N
XLogP-1.43
TPSA119.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-1.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide (CID 76924804) is 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide is CCC(C(=O)N(CCO)CCO)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide?
The InChIKey is OKQYDDILMMASON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O4/c1-2-7(8(10)11-16)9(15)12(3-5-13)4-6-14/h7,13-14,16H,2-6H2,1H3,(H2,10,11).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide has a molecular weight of 233.27 g/mol, XLogP of -1.43, 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)butanamide is sourced from PubChem (CID 76924804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).