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

C13H20N4O2 — CID 55141686

IUPAC2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)C(/C(N)=N/O)C(C)C)cn1
InChIInChI=1S/C13H20N4O2/c1-8(2)11(12(14)17-19)13(18)16-7-10-5-4-9(3)15-6-10/h4-6,8,11,19H,7H2,1-3H3,(H2,14,17)(H,16,18)
InChIKeyYHSTVMLPGBSINL-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.02
Rot. Bonds5

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

2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide (PubChem CID 55141686) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide.

Molecular Properties

Compound Name2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide
PubChem CID55141686
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)C(/C(N)=N/O)C(C)C)cn1
InChIInChI=1S/C13H20N4O2/c1-8(2)11(12(14)17-19)13(18)16-7-10-5-4-9(3)15-6-10/h4-6,8,11,19H,7H2,1-3H3,(H2,14,17)(H,16,18)
InChIKeyYHSTVMLPGBSINL-UHFFFAOYSA-N
XLogP1.02
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.02
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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Related Compounds

N'-hydroxy-2-[(6-methyl-3-pyridinyl)methylamino]propanimidamide
CID 77032579
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(thiophen-3-ylmethyl)butanamide
CID 76988786
N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76946155
(2S)-2-amino-N-[(6-methyl-3-pyridinyl)methyl]butanamide
CID 79023254
2-amino-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]pentanamide
CID 62073575
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 55259705
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 77046191
1-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 76980113
(3Z)-3-amino-3-hydroxyimino-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]propanamide
CID 55122485
2-(aminomethyl)-N-[(6-methyl-3-pyridinyl)methyl]pentanamide
CID 62997308
(2S)-2-(2-methylpropoxy)-N-[(6-methyl-3-pyridinyl)methyl]propanamide
CID 94182165
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-3-pyridinyl)methyl]butanamide
CID 76980119

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide?
The IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide (CID 55141686) is 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide.
What is the SMILES notation for 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide?
The canonical SMILES for 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide is Cc1ccc(CNC(=O)C(/C(N)=N/O)C(C)C)cn1.
What is the InChIKey of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide?
The InChIKey is YHSTVMLPGBSINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-8(2)11(12(14)17-19)13(18)16-7-10-5-4-9(3)15-6-10/h4-6,8,11,19H,7H2,1-3H3,(H2,14,17)(H,16,18).
What are the key properties of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide?
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide has a molecular weight of 264.33 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide is sourced from PubChem (CID 55141686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).