2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide

C10H21N3O3 — CID 76924816

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide
SMILESCCCN(CCO)C(=O)C(CC)C(N)=NO
InChIInChI=1S/C10H21N3O3/c1-3-5-13(6-7-14)10(15)8(4-2)9(11)12-16/h8,14,16H,3-7H2,1-2H3,(H2,11,12)
InChIKeyCBDLQUAFRJDHKM-UHFFFAOYSA-N
MW231.30 g/mol
LogP-0.01
Rot. Bonds7

About 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide

2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide (PubChem CID 76924816) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide
PubChem CID76924816
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide
SMILESCCCN(CCO)C(=O)C(CC)C(N)=NO
InChIInChI=1S/C10H21N3O3/c1-3-5-13(6-7-14)10(15)8(4-2)9(11)12-16/h8,14,16H,3-7H2,1-2H3,(H2,11,12)
InChIKeyCBDLQUAFRJDHKM-UHFFFAOYSA-N
XLogP-0.01
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.01
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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Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide (CID 76924816) is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide is CCCN(CCO)C(=O)C(CC)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide?
The InChIKey is CBDLQUAFRJDHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O3/c1-3-5-13(6-7-14)10(15)8(4-2)9(11)12-16/h8,14,16H,3-7H2,1-2H3,(H2,11,12).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide?
2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide has a molecular weight of 231.30 g/mol, XLogP of -0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide is sourced from PubChem (CID 76924816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).