N-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide

C13H19N3O3 — CID 22149977

IUPACN-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide
SMILESC=CC(=O)C(CNCCN)N(C(=O)C=C)C(=O)C=C
InChIInChI=1S/C13H19N3O3/c1-4-11(17)10(9-15-8-7-14)16(12(18)5-2)13(19)6-3/h4-6,10,15H,1-3,7-9,14H2
InChIKeyVFDUURYTFBBEIN-UHFFFAOYSA-N
MW265.31 g/mol
LogP-0.61
Rot. Bonds9

About N-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide

N-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide (PubChem CID 22149977) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide.

Molecular Properties

Compound NameN-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide
PubChem CID22149977
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide
SMILESC=CC(=O)C(CNCCN)N(C(=O)C=C)C(=O)C=C
InChIInChI=1S/C13H19N3O3/c1-4-11(17)10(9-15-8-7-14)16(12(18)5-2)13(19)6-3/h4-6,10,15H,1-3,7-9,14H2
InChIKeyVFDUURYTFBBEIN-UHFFFAOYSA-N
XLogP-0.61
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide?
The IUPAC name of N-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide (CID 22149977) is N-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide.
What is the SMILES notation for N-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide?
The canonical SMILES for N-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide is C=CC(=O)C(CNCCN)N(C(=O)C=C)C(=O)C=C.
What is the InChIKey of N-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide?
The InChIKey is VFDUURYTFBBEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-11(17)10(9-15-8-7-14)16(12(18)5-2)13(19)6-3/h4-6,10,15H,1-3,7-9,14H2.
What are the key properties of N-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide?
N-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide has a molecular weight of 265.31 g/mol, XLogP of -0.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethylamino)-3-oxopent-4-en-2-yl]-N-prop-2-enoylprop-2-enamide is sourced from PubChem (CID 22149977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).