N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide

C10H17N3O — CID 145197653

IUPACN-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide
SMILESC=C(/C=N/C(=C)C)CC(=O)NCCN
InChIInChI=1S/C10H17N3O/c1-8(2)13-7-9(3)6-10(14)12-5-4-11/h7H,1,3-6,11H2,2H3,(H,12,14)/b13-7+
InChIKeySUSJNIKMSQVROW-NTUHNPAUSA-N
MW195.27 g/mol
LogP0.61
Rot. Bonds6

About N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide

N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide (PubChem CID 145197653) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide
PubChem CID145197653
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC NameN-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide
SMILESC=C(/C=N/C(=C)C)CC(=O)NCCN
InChIInChI=1S/C10H17N3O/c1-8(2)13-7-9(3)6-10(14)12-5-4-11/h7H,1,3-6,11H2,2H3,(H,12,14)/b13-7+
InChIKeySUSJNIKMSQVROW-NTUHNPAUSA-N
XLogP0.61
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide 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-(ethylideneamino)-2-(methylideneamino)prop-2-enyl]butanamide
CID 123142341
N-[(5-methyl-1,2-dihydropyrazin-2-yl)methyl]butanamide
CID 129060121
ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide
CID 142506758
N-[2-(prop-2-enylideneamino)prop-2-enyl]butanamide
CID 143158206
N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen
CID 145197652
2-amino-N-methyl-N-(3-prop-1-en-2-yliminoprop-1-en-2-yl)butanamide;ethane
CID 145197681
N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane
CID 177240357
N-[3-(ethenyliminomethyl)but-3-enyl]acetamide
CID 142506759
2-amino-N-methyl-N-(3-prop-1-en-2-yliminoprop-1-en-2-yl)butanamide
CID 145197682
N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide
CID 177240358

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide?
The IUPAC name of N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide (CID 145197653) is N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide.
What is the SMILES notation for N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide?
The canonical SMILES for N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide is C=C(/C=N/C(=C)C)CC(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide?
The InChIKey is SUSJNIKMSQVROW-NTUHNPAUSA-N. The full InChI is InChI=1S/C10H17N3O/c1-8(2)13-7-9(3)6-10(14)12-5-4-11/h7H,1,3-6,11H2,2H3,(H,12,14)/b13-7+.
What are the key properties of N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide?
N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide has a molecular weight of 195.27 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide is sourced from PubChem (CID 145197653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).