2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide

C12H21N5O2 — CID 114292736

IUPAC2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
SMILESCCC(C)(C(=O)N(C)Cc1cnn(C)c1)C(N)=NO
InChIInChI=1S/C12H21N5O2/c1-5-12(2,10(13)15-19)11(18)16(3)7-9-6-14-17(4)8-9/h6,8,19H,5,7H2,1-4H3,(H2,13,15)
InChIKeyIFBQYYMYTQDVKI-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.54
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide

2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide (PubChem CID 114292736) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
PubChem CID114292736
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
SMILESCCC(C)(C(=O)N(C)Cc1cnn(C)c1)C(N)=NO
InChIInChI=1S/C12H21N5O2/c1-5-12(2,10(13)15-19)11(18)16(3)7-9-6-14-17(4)8-9/h6,8,19H,5,7H2,1-4H3,(H2,13,15)
InChIKeyIFBQYYMYTQDVKI-UHFFFAOYSA-N
XLogP0.54
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.54
H-Bond Donors ≤ 52
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-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 114292030
2-amino-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 61265030
2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-(pyridin-3-ylmethyl)butanamide
CID 114292663
3-amino-N,2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide;dihydrochloride
CID 119834041
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid
CID 82820708
2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 114292968
(2R)-2-amino-N,3,3-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 103929109
2-amino-N-ethyl-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 119863711
2-amino-N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide;dihydrochloride
CID 119834029
5-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2-carboxamide
CID 77005131
N-[[1-(dimethylamino)cyclobutyl]methyl]-2-(N'-hydroxycarbamimidoyl)-N,2-dimethylbutanamide
CID 105419946

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide (CID 114292736) is 2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide is CCC(C)(C(=O)N(C)Cc1cnn(C)c1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide?
The InChIKey is IFBQYYMYTQDVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-5-12(2,10(13)15-19)11(18)16(3)7-9-6-14-17(4)8-9/h6,8,19H,5,7H2,1-4H3,(H2,13,15).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide has a molecular weight of 267.33 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide is sourced from PubChem (CID 114292736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).