N,3-dimethyl-2-methylidenebutanamide

C7H13NO — CID 534823

IUPACN,3-dimethyl-2-methylidenebutanamide
SMILESC=C(C(=O)NC)C(C)C
InChIInChI=1S/C7H13NO/c1-5(2)6(3)7(9)8-4/h5H,3H2,1-2,4H3,(H,8,9)
InChIKeyDTZBBIVCHZLRAY-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.94
Rot. Bonds2

About N,3-dimethyl-2-methylidenebutanamide

N,3-dimethyl-2-methylidenebutanamide (PubChem CID 534823) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is N,3-dimethyl-2-methylidenebutanamide.

Molecular Properties

Compound NameN,3-dimethyl-2-methylidenebutanamide
PubChem CID534823
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC NameN,3-dimethyl-2-methylidenebutanamide
SMILESC=C(C(=O)NC)C(C)C
InChIInChI=1S/C7H13NO/c1-5(2)6(3)7(9)8-4/h5H,3H2,1-2,4H3,(H,8,9)
InChIKeyDTZBBIVCHZLRAY-UHFFFAOYSA-N
XLogP0.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-methylidenebutanamide?
The IUPAC name of N,3-dimethyl-2-methylidenebutanamide (CID 534823) is N,3-dimethyl-2-methylidenebutanamide.
What is the SMILES notation for N,3-dimethyl-2-methylidenebutanamide?
The canonical SMILES for N,3-dimethyl-2-methylidenebutanamide is C=C(C(=O)NC)C(C)C.
What is the InChIKey of N,3-dimethyl-2-methylidenebutanamide?
The InChIKey is DTZBBIVCHZLRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-5(2)6(3)7(9)8-4/h5H,3H2,1-2,4H3,(H,8,9).
What are the key properties of N,3-dimethyl-2-methylidenebutanamide?
N,3-dimethyl-2-methylidenebutanamide has a molecular weight of 127.19 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-methylidenebutanamide is sourced from PubChem (CID 534823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).