2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide

C13H22N4O3 — CID 106421903

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCc1ccno1)C(N)=NO
InChIInChI=1S/C13H22N4O3/c1-3-6-13(7-4-2,11(14)17-19)12(18)15-9-10-5-8-16-20-10/h5,8,19H,3-4,6-7,9H2,1-2H3,(H2,14,17)(H,15,18)
InChIKeyDROWKOOYGQZCBX-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.62
Rot. Bonds8

About 2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide

2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide (PubChem CID 106421903) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide
PubChem CID106421903
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCc1ccno1)C(N)=NO
InChIInChI=1S/C13H22N4O3/c1-3-6-13(7-4-2,11(14)17-19)12(18)15-9-10-5-8-16-20-10/h5,8,19H,3-4,6-7,9H2,1-2H3,(H2,14,17)(H,15,18)
InChIKeyDROWKOOYGQZCBX-UHFFFAOYSA-N
XLogP1.62
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.62
H-Bond Donors ≤ 53
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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Related Compounds

2-(N'-hydroxycarbamimidoyl)-N-[(2-methylpyrazol-3-yl)methyl]-2-propylpentanamide
CID 76989091
2-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]-2-propylpentanamide
CID 76932961
2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-propylpentanamide
CID 106375729
2-(ethylamino)-2-methyl-N-(1,2-oxazol-5-ylmethyl)propanamide
CID 106417135
2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)pentanamide
CID 114186807
4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106421882
N-(1,2-oxazol-5-ylmethyl)acetamide
CID 103939766
3-amino-N-(1,2-oxazol-5-ylmethyl)hexanamide
CID 106417077
1-butyl-3-(1,2-oxazol-5-ylmethyl)urea
CID 106415574
2-(tert-butylamino)-N-(1,2-oxazol-5-ylmethyl)acetamide
CID 104600446
N-(2-cyclobutylethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
CID 104864532
2-methyl-N-(1,2-oxazol-5-ylmethyl)-2-pyrrolidin-1-ylpropanamide
CID 119065059

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide (CID 106421903) is 2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide is CCCC(CCC)(C(=O)NCc1ccno1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide?
The InChIKey is DROWKOOYGQZCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-6-13(7-4-2,11(14)17-19)12(18)15-9-10-5-8-16-20-10/h5,8,19H,3-4,6-7,9H2,1-2H3,(H2,14,17)(H,15,18).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide?
2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide has a molecular weight of 282.34 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide is sourced from PubChem (CID 106421903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).