N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide

C9H15N3O2 — CID 156898889

IUPACN-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide
SMILESC/N=C/C(=C\N)CNC(=O)CC(C)=O
InChIInChI=1S/C9H15N3O2/c1-7(13)3-9(14)12-6-8(4-10)5-11-2/h4-5H,3,6,10H2,1-2H3,(H,12,14)/b8-4+,11-5+
InChIKeyFTFWRDGJGGMEPQ-JNKBEKGTSA-N
MW197.24 g/mol
LogP-0.38
Rot. Bonds5

About N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide

N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide (PubChem CID 156898889) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide
PubChem CID156898889
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC NameN-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide
SMILESC/N=C/C(=C\N)CNC(=O)CC(C)=O
InChIInChI=1S/C9H15N3O2/c1-7(13)3-9(14)12-6-8(4-10)5-11-2/h4-5H,3,6,10H2,1-2H3,(H,12,14)/b8-4+,11-5+
InChIKeyFTFWRDGJGGMEPQ-JNKBEKGTSA-N
XLogP-0.38
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-amino-2-(methyliminomethyl)prop-2-enyl]propanamide
CID 147840228
N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide
CID 163612024
N-[(Z)-3-(methylideneamino)-2-(methyliminomethyl)prop-2-enyl]acetamide
CID 144904331

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide?
The IUPAC name of N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide (CID 156898889) is N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide.
What is the SMILES notation for N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide?
The canonical SMILES for N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide is C/N=C/C(=C\N)CNC(=O)CC(C)=O.
What is the InChIKey of N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide?
The InChIKey is FTFWRDGJGGMEPQ-JNKBEKGTSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-7(13)3-9(14)12-6-8(4-10)5-11-2/h4-5H,3,6,10H2,1-2H3,(H,12,14)/b8-4+,11-5+.
What are the key properties of N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide?
N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide has a molecular weight of 197.24 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-amino-2-(methyliminomethyl)prop-2-enyl]-3-oxobutanamide is sourced from PubChem (CID 156898889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).