ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide

C13H26N2O — CID 142506758

IUPACethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide
SMILESC=C/N=C/C(=C)CCNC(C)=O.CC.CC
InChIInChI=1S/C9H14N2O.2C2H6/c1-4-10-7-8(2)5-6-11-9(3)12;2*1-2/h4,7H,1-2,5-6H2,3H3,(H,11,12);2*1-2H3/b10-7+;;
InChIKeyBHLSZGXRGONBBQ-WRQJSNHTSA-N
MW226.36 g/mol
LogP3.34
Rot. Bonds5

About ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide

ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide (PubChem CID 142506758) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide.

Molecular Properties

Compound Nameethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide
PubChem CID142506758
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Nameethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide
SMILESC=C/N=C/C(=C)CCNC(C)=O.CC.CC
InChIInChI=1S/C9H14N2O.2C2H6/c1-4-10-7-8(2)5-6-11-9(3)12;2*1-2/h4,7H,1-2,5-6H2,3H3,(H,11,12);2*1-2H3/b10-7+;;
InChIKeyBHLSZGXRGONBBQ-WRQJSNHTSA-N
XLogP3.34
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3H-pyrrol-4-yl)ethyl]butanamide
CID 59561910
N-ethyl-4-(prop-2-enylideneamino)but-3-enamide
CID 123947374
N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]propanamide
CID 129258522
2,2-dimethyl-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]propanamide
CID 129258525
N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]acetamide
CID 129301502
N-[(Z)-2-(ethenyliminomethyl)but-2-enyl]propanamide
CID 134406094
ethane;N-[(Z)-3-(ethenyliminomethyl)pent-3-enyl]-2,2-dimethylpropanamide
CID 143529169
ethane;N-[(Z)-4-(ethylideneamino)but-3-enyl]acetamide
CID 143723815
N,2-dimethylprop-2-en-1-imine;ethane;N-ethenylacetamide
CID 144086800
N-[(Z)-3-(ethenyliminomethyl)pent-3-enyl]-3-methylbut-3-enamide
CID 144603700
4-amino-N-[(E)-4-(ethylideneamino)-3-methylbut-3-enyl]butanamide
CID 144920807
N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen
CID 145197652

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide?
The IUPAC name of ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide (CID 142506758) is ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide.
What is the SMILES notation for ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide?
The canonical SMILES for ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide is C=C/N=C/C(=C)CCNC(C)=O.CC.CC.
What is the InChIKey of ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide?
The InChIKey is BHLSZGXRGONBBQ-WRQJSNHTSA-N. The full InChI is InChI=1S/C9H14N2O.2C2H6/c1-4-10-7-8(2)5-6-11-9(3)12;2*1-2/h4,7H,1-2,5-6H2,3H3,(H,11,12);2*1-2H3/b10-7+;;.
What are the key properties of ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide?
ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide has a molecular weight of 226.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-(ethenyliminomethyl)but-3-enyl]acetamide is sourced from PubChem (CID 142506758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).