3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide

C13H24N5O2+ — CID 123225505

IUPAC3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=CC(=O)NCNC(=O)C=C[N+]1(CCN)CCNCC1
InChIInChI=1S/C13H23N5O2/c1-2-12(19)16-11-17-13(20)3-7-18(8-4-14)9-5-15-6-10-18/h2-3,7,15H,1,4-6,8-11,14H2,(H-,16,17,19,20)/p+1
InChIKeyHMABFYKJFDUZOF-UHFFFAOYSA-O
MW282.37 g/mol
LogP-1.75
Rot. Bonds7

About 3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide

3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide (PubChem CID 123225505) has the molecular formula C13H24N5O2+ and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide
PubChem CID123225505
Molecular FormulaC13H24N5O2+
Molecular Weight282.37 g/mol
Exact Mass282.19
IUPAC Name3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=CC(=O)NCNC(=O)C=C[N+]1(CCN)CCNCC1
InChIInChI=1S/C13H23N5O2/c1-2-12(19)16-11-17-13(20)3-7-18(8-4-14)9-5-15-6-10-18/h2-3,7,15H,1,4-6,8-11,14H2,(H-,16,17,19,20)/p+1
InChIKeyHMABFYKJFDUZOF-UHFFFAOYSA-O
XLogP-1.75
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide?
The IUPAC name of 3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide (CID 123225505) is 3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide.
What is the SMILES notation for 3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide?
The canonical SMILES for 3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide is C=CC(=O)NCNC(=O)C=C[N+]1(CCN)CCNCC1.
What is the InChIKey of 3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide?
The InChIKey is HMABFYKJFDUZOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23N5O2/c1-2-12(19)16-11-17-13(20)3-7-18(8-4-14)9-5-15-6-10-18/h2-3,7,15H,1,4-6,8-11,14H2,(H-,16,17,19,20)/p+1.
What are the key properties of 3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide?
3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide has a molecular weight of 282.37 g/mol, XLogP of -1.75, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-aminoethyl)piperazin-1-ium-1-yl]-N-[(prop-2-enoylamino)methyl]prop-2-enamide is sourced from PubChem (CID 123225505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).