N-butyl-N-methyl-3-oxobutanamide

C9H17NO2 — CID 60934379

IUPACN-butyl-N-methyl-3-oxobutanamide
SMILESCCCCN(C)C(=O)CC(C)=O
InChIInChI=1S/C9H17NO2/c1-4-5-6-10(3)9(12)7-8(2)11/h4-7H2,1-3H3
InChIKeyGUXGKADCUASAGV-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.22
Rot. Bonds5

About N-butyl-N-methyl-3-oxobutanamide

N-butyl-N-methyl-3-oxobutanamide (PubChem CID 60934379) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is N-butyl-N-methyl-3-oxobutanamide.

Molecular Properties

Compound NameN-butyl-N-methyl-3-oxobutanamide
PubChem CID60934379
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC NameN-butyl-N-methyl-3-oxobutanamide
SMILESCCCCN(C)C(=O)CC(C)=O
InChIInChI=1S/C9H17NO2/c1-4-5-6-10(3)9(12)7-8(2)11/h4-7H2,1-3H3
InChIKeyGUXGKADCUASAGV-UHFFFAOYSA-N
XLogP1.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-3-oxobutanamide
CID 15211329
N,N'-didodecyl-N,N'-dimethyl-3-oxopentanediamide
CID 164993773
N,N'-dibutyl-N'-methylpropanediamide
CID 108941430
(3Z)-3-amino-N-butyl-3-hydroxyimino-N-methylpropanamide
CID 43156068
N-butyl-N-methylacetamide;ethane
CID 142088805
N-butan-2-yl-N'-butyl-N'-methylpropanediamide
CID 108941812
N-butyl-N-methyl-2-oxopropanamide;ethane
CID 142836775
6-[butyl(methyl)amino]-6-oxohexanoic acid
CID 43447178
pentane;pentane-2,4-dione
CID 91463121
N-butyl-N-methylcarbamate
CID 23071400
N-methyl-N-octylheptacosanamide
CID 87394998
N-methyl-N-octylnonanamide
CID 140654825

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-3-oxobutanamide?
The IUPAC name of N-butyl-N-methyl-3-oxobutanamide (CID 60934379) is N-butyl-N-methyl-3-oxobutanamide.
What is the SMILES notation for N-butyl-N-methyl-3-oxobutanamide?
The canonical SMILES for N-butyl-N-methyl-3-oxobutanamide is CCCCN(C)C(=O)CC(C)=O.
What is the InChIKey of N-butyl-N-methyl-3-oxobutanamide?
The InChIKey is GUXGKADCUASAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-6-10(3)9(12)7-8(2)11/h4-7H2,1-3H3.
What are the key properties of N-butyl-N-methyl-3-oxobutanamide?
N-butyl-N-methyl-3-oxobutanamide has a molecular weight of 171.24 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-3-oxobutanamide is sourced from PubChem (CID 60934379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).