2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide

C13H20N4O3 — CID 114292962

IUPAC2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)NCc1ccc(OC)nc1)/C(N)=N/O
InChIInChI=1S/C13H20N4O3/c1-4-13(2,11(14)17-19)12(18)16-8-9-5-6-10(20-3)15-7-9/h5-7,19H,4,8H2,1-3H3,(H2,14,17)(H,16,18)
InChIKeyWATNMDOLKDLROK-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.87
Rot. Bonds6

About 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide

2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide (PubChem CID 114292962) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide.

Molecular Properties

Compound Name2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide
PubChem CID114292962
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)NCc1ccc(OC)nc1)/C(N)=N/O
InChIInChI=1S/C13H20N4O3/c1-4-13(2,11(14)17-19)12(18)16-8-9-5-6-10(20-3)15-7-9/h5-7,19H,4,8H2,1-3H3,(H2,14,17)(H,16,18)
InChIKeyWATNMDOLKDLROK-UHFFFAOYSA-N
XLogP0.87
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.87
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-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide
CID 114292960
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-3-pyridinyl)methyl]butanamide
CID 76980119
1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 115576607
3-[(6-methoxy-3-pyridinyl)methylamino]-2,2-dimethylpropanamide
CID 104998708
1-N,4-N-bis[(6-methoxy-3-pyridinyl)methyl]benzene-1,4-dicarboxamide
CID 24646071
2-(4-chlorophenoxy)-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylpropanamide
CID 51303948
3-amino-2-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]propanamide
CID 106112443
1-(4-aminophenyl)-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 62991565
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(2H-tetrazol-5-ylmethyl)butanamide
CID 113270816
N-[(6-methoxy-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 62292084
4-(ethylamino)-N-[(6-methoxy-3-pyridinyl)methyl]benzamide
CID 62991496
2-amino-6-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]benzamide
CID 81394680

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide?
The IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide (CID 114292962) is 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide.
What is the SMILES notation for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide?
The canonical SMILES for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide is CCC(C)(C(=O)NCc1ccc(OC)nc1)/C(N)=N/O.
What is the InChIKey of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide?
The InChIKey is WATNMDOLKDLROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-13(2,11(14)17-19)12(18)16-8-9-5-6-10(20-3)15-7-9/h5-7,19H,4,8H2,1-3H3,(H2,14,17)(H,16,18).
What are the key properties of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide?
2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide has a molecular weight of 280.33 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylbutanamide is sourced from PubChem (CID 114292962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).