N-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide

C14H21N3O3 — CID 130306232

IUPACN-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCN(CCNCC(=C)C=O)C(=O)C=C
InChIInChI=1S/C14H21N3O3/c1-4-13(19)16-7-9-17(14(20)5-2)8-6-15-10-12(3)11-18/h4-5,11,15H,1-3,6-10H2,(H,16,19)
InChIKeyYKQREZUZFRKRAG-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.35
Rot. Bonds11

About N-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide

N-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide (PubChem CID 130306232) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide
PubChem CID130306232
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCN(CCNCC(=C)C=O)C(=O)C=C
InChIInChI=1S/C14H21N3O3/c1-4-13(19)16-7-9-17(14(20)5-2)8-6-15-10-12(3)11-18/h4-5,11,15H,1-3,6-10H2,(H,16,19)
InChIKeyYKQREZUZFRKRAG-UHFFFAOYSA-N
XLogP-0.35
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-[methyl(prop-2-enoyl)amino]ethyl]prop-2-enamide
CID 23525812
2-methyl-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 23525813
N,2-dimethyl-N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 23525821
2-[[bis(prop-2-enyl)amino]methyl]-N-prop-2-enylprop-2-enamide
CID 87074722
N-[2-[bis(prop-2-enyl)amino]ethyl]-2-methylprop-2-enamide
CID 87123119
2-Methylprop-2-enal;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
CID 87769808
N-[2-(dimethylamino)ethyl]-2-[(2-methylprop-2-enoylamino)methyl]prop-2-enamide
CID 88082471
2-(2-Methylprop-2-enoylamino)ethyl-tris(prop-2-enyl)azanium
CID 88105521
N-[2-(ethylamino)ethyl]-2-methylprop-2-enamide;N-[2-(methylamino)ethyl]prop-2-enamide
CID 88233416
2-methylprop-2-enamide;N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 88432499
N-(2,2-dimethyl-3-oxopropyl)-2-methylprop-2-enamide;N-(2,2-dimethyl-3-oxopropyl)prop-2-enamide
CID 88511871
2-methyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]prop-2-enamide
CID 91498866

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide (CID 130306232) is N-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide is C=CC(=O)NCCN(CCNCC(=C)C=O)C(=O)C=C.
What is the InChIKey of N-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide?
The InChIKey is YKQREZUZFRKRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-13(19)16-7-9-17(14(20)5-2)8-6-15-10-12(3)11-18/h4-5,11,15H,1-3,6-10H2,(H,16,19).
What are the key properties of N-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide?
N-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide has a molecular weight of 279.34 g/mol, XLogP of -0.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-formylprop-2-enylamino)ethyl-prop-2-enoylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 130306232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).