4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide

C13H24N4O4 — CID 76921663

IUPAC4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide
SMILESCCCNC(=O)CN(C)C(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C13H24N4O4/c1-3-6-15-10(18)9-17(2)12(19)13(11(14)16-20)4-7-21-8-5-13/h20H,3-9H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyVQYMBQYFHDCYGX-UHFFFAOYSA-N
MW300.36 g/mol
LogP-0.49
Rot. Bonds6

About 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide (PubChem CID 76921663) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide
PubChem CID76921663
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide
SMILESCCCNC(=O)CN(C)C(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C13H24N4O4/c1-3-6-15-10(18)9-17(2)12(19)13(11(14)16-20)4-7-21-8-5-13/h20H,3-9H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyVQYMBQYFHDCYGX-UHFFFAOYSA-N
XLogP-0.49
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.49
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

1-carbamothioyl-N-methyl-N-[2-oxo-2-(propylamino)ethyl]cyclopentane-1-carboxamide
CID 55037771
N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920640
4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide
CID 79385785
4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide
CID 76921654
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide
CID 76920076
N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide
CID 76920067
4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide
CID 76979866
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
CID 76920116
4-(dimethylaminocarbamoyl)-N'-hydroxyoxane-4-carboximidamide
CID 83023534
N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide
CID 76920181
4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920789

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide (CID 76921663) is 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide is CCCNC(=O)CN(C)C(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide?
The InChIKey is VQYMBQYFHDCYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O4/c1-3-6-15-10(18)9-17(2)12(19)13(11(14)16-20)4-7-21-8-5-13/h20H,3-9H2,1-2H3,(H2,14,16)(H,15,18).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide has a molecular weight of 300.36 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 76921663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).