2-imino-3-methyl-N-(4-oxobutyl)butanamide

C9H16N2O2 — CID 143685518

IUPAC2-imino-3-methyl-N-(4-oxobutyl)butanamide
SMILES[H]/N=C(/C(=O)NCCCC=O)C(C)C
InChIInChI=1S/C9H16N2O2/c1-7(2)8(10)9(13)11-5-3-4-6-12/h6-7,10H,3-5H2,1-2H3,(H,11,13)/b10-8+
InChIKeyJBUXHMVMHWIAEU-CSKARUKUSA-N
MW184.24 g/mol
LogP0.76
Rot. Bonds6

About 2-imino-3-methyl-N-(4-oxobutyl)butanamide

2-imino-3-methyl-N-(4-oxobutyl)butanamide (PubChem CID 143685518) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-imino-3-methyl-N-(4-oxobutyl)butanamide.

Molecular Properties

Compound Name2-imino-3-methyl-N-(4-oxobutyl)butanamide
PubChem CID143685518
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name2-imino-3-methyl-N-(4-oxobutyl)butanamide
SMILES[H]/N=C(/C(=O)NCCCC=O)C(C)C
InChIInChI=1S/C9H16N2O2/c1-7(2)8(10)9(13)11-5-3-4-6-12/h6-7,10H,3-5H2,1-2H3,(H,11,13)/b10-8+
InChIKeyJBUXHMVMHWIAEU-CSKARUKUSA-N
XLogP0.76
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide
CID 123555352
N-(4-oxobutyl)carbamate
CID 18436941
(4E)-3-imino-N,7-dimethyl-4-[1-(methylamino)ethenyl]-2-(3-oxopropyl)octa-4,6-dienamide
CID 177339100
N-(4-amino-4-iminobutyl)-2-methylpropanamide
CID 159846506
3-acetamidopropyl-dimethyl-(4-oxobutyl)azanium
CID 54289687
6-(methylamino)-N-(6-oxohexyl)hexanamide
CID 134554361
2-imino-3-methylbutanoyl chloride
CID 142079723
5-[1-(methylamino)ethenylamino]pentanal
CID 144819749
8-methyl-N-(5-methyl-4-oxohexyl)-2,7-dioxononanamide
CID 158566536
6-oxo-N-pentylhexanamide
CID 90124095
ethyl N-(5-oxopentyl)carbamate
CID 58601506
heptanal;hexylcarbamic acid
CID 158316661

Frequently Asked Questions

What is the IUPAC name of 2-imino-3-methyl-N-(4-oxobutyl)butanamide?
The IUPAC name of 2-imino-3-methyl-N-(4-oxobutyl)butanamide (CID 143685518) is 2-imino-3-methyl-N-(4-oxobutyl)butanamide.
What is the SMILES notation for 2-imino-3-methyl-N-(4-oxobutyl)butanamide?
The canonical SMILES for 2-imino-3-methyl-N-(4-oxobutyl)butanamide is [H]/N=C(/C(=O)NCCCC=O)C(C)C.
What is the InChIKey of 2-imino-3-methyl-N-(4-oxobutyl)butanamide?
The InChIKey is JBUXHMVMHWIAEU-CSKARUKUSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-7(2)8(10)9(13)11-5-3-4-6-12/h6-7,10H,3-5H2,1-2H3,(H,11,13)/b10-8+.
What are the key properties of 2-imino-3-methyl-N-(4-oxobutyl)butanamide?
2-imino-3-methyl-N-(4-oxobutyl)butanamide has a molecular weight of 184.24 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-methyl-N-(4-oxobutyl)butanamide is sourced from PubChem (CID 143685518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).