2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide

C13H22N6O3 — CID 174293241

IUPAC2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide
SMILESC=CC(=O)N1CCN(C/C(N)=C/N(N)CC(=O)NC)C(=O)C1
InChIInChI=1S/C13H22N6O3/c1-3-12(21)18-5-4-17(13(22)9-18)6-10(14)7-19(15)8-11(20)16-2/h3,7H,1,4-6,8-9,14-15H2,2H3,(H,16,20)/b10-7-
InChIKeyDSYDQOZIXAWCDF-YFHOEESVSA-N
MW310.36 g/mol
LogP-2.43
Rot. Bonds6

About 2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide

2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide (PubChem CID 174293241) has the molecular formula C13H22N6O3 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide
PubChem CID174293241
Molecular FormulaC13H22N6O3
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC Name2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide
SMILESC=CC(=O)N1CCN(C/C(N)=C/N(N)CC(=O)NC)C(=O)C1
InChIInChI=1S/C13H22N6O3/c1-3-12(21)18-5-4-17(13(22)9-18)6-10(14)7-19(15)8-11(20)16-2/h3,7H,1,4-6,8-9,14-15H2,2H3,(H,16,20)/b10-7-
InChIKeyDSYDQOZIXAWCDF-YFHOEESVSA-N
XLogP-2.43
TPSA125.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 5-2.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide
CID 129266112
2-(4-Amino-1,5-dihydropyrazol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 129270082
(E)-3-(4-aminopiperazin-1-yl)-N-ethenylbut-2-enamide
CID 143791590
N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 144934550
N-ethenyl-N-methyl-2-(2-methyl-2-piperazin-1-ylhydrazinyl)prop-2-enamide
CID 166729684
1-[(1E)-1-[ethyl(methyl)amino]buta-1,3-dien-2-yl]piperazin-2-one
CID 169662703
2-[amino-[(Z)-2-amino-3-(2-oxopiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide
CID 174293230
N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide
CID 176519824
Methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one
CID 176702053
4-[2-(5-Amino-2-oxo-1-pyridinyl)ethyl]piperazin-2-one
CID 43259539
N'-(4-methylpiperazin-1-yl)-N-prop-2-enyloxamide
CID 44996002
N-(1-ethyl-6-oxo-3-pyridinyl)-2-piperazin-1-ylacetamide
CID 54862599

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide?
The IUPAC name of 2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide (CID 174293241) is 2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide is C=CC(=O)N1CCN(C/C(N)=C/N(N)CC(=O)NC)C(=O)C1.
What is the InChIKey of 2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide?
The InChIKey is DSYDQOZIXAWCDF-YFHOEESVSA-N. The full InChI is InChI=1S/C13H22N6O3/c1-3-12(21)18-5-4-17(13(22)9-18)6-10(14)7-19(15)8-11(20)16-2/h3,7H,1,4-6,8-9,14-15H2,2H3,(H,16,20)/b10-7-.
What are the key properties of 2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide?
2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide has a molecular weight of 310.36 g/mol, XLogP of -2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-2-amino-3-(2-oxo-4-prop-2-enoylpiperazin-1-yl)prop-1-enyl]amino]-N-methylacetamide is sourced from PubChem (CID 174293241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).