N-butyl-2-methylidenebutanediamide

C9H16N2O2 — CID 87807017

IUPACN-butyl-2-methylidenebutanediamide
SMILESC=C(CC(N)=O)C(=O)NCCCC
InChIInChI=1S/C9H16N2O2/c1-3-4-5-11-9(13)7(2)6-8(10)12/h2-6H2,1H3,(H2,10,12)(H,11,13)
InChIKeyRSZZDDUDFQXOIY-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.33
Rot. Bonds6

About N-butyl-2-methylidenebutanediamide

N-butyl-2-methylidenebutanediamide (PubChem CID 87807017) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is N-butyl-2-methylidenebutanediamide.

Molecular Properties

Compound NameN-butyl-2-methylidenebutanediamide
PubChem CID87807017
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC NameN-butyl-2-methylidenebutanediamide
SMILESC=C(CC(N)=O)C(=O)NCCCC
InChIInChI=1S/C9H16N2O2/c1-3-4-5-11-9(13)7(2)6-8(10)12/h2-6H2,1H3,(H2,10,12)(H,11,13)
InChIKeyRSZZDDUDFQXOIY-UHFFFAOYSA-N
XLogP0.33
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methylidenebutanediamide?
The IUPAC name of N-butyl-2-methylidenebutanediamide (CID 87807017) is N-butyl-2-methylidenebutanediamide.
What is the SMILES notation for N-butyl-2-methylidenebutanediamide?
The canonical SMILES for N-butyl-2-methylidenebutanediamide is C=C(CC(N)=O)C(=O)NCCCC.
What is the InChIKey of N-butyl-2-methylidenebutanediamide?
The InChIKey is RSZZDDUDFQXOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-3-4-5-11-9(13)7(2)6-8(10)12/h2-6H2,1H3,(H2,10,12)(H,11,13).
What are the key properties of N-butyl-2-methylidenebutanediamide?
N-butyl-2-methylidenebutanediamide has a molecular weight of 184.24 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methylidenebutanediamide is sourced from PubChem (CID 87807017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).