4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid

C14H20N4O4 — CID 108841059

IUPAC4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\NCCCC(=O)O)CC1
InChIInChI=1S/C14H20N4O4/c1-11(19)17-5-7-18(8-6-17)14(22)12(9-15)10-16-4-2-3-13(20)21/h10,16H,2-8H2,1H3,(H,20,21)/b12-10-
InChIKeyPXWNDDHKZCZFFF-BENRWUELSA-N
MW308.34 g/mol
LogP-0.46
Rot. Bonds6

About 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid

4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid (PubChem CID 108841059) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
PubChem CID108841059
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\NCCCC(=O)O)CC1
InChIInChI=1S/C14H20N4O4/c1-11(19)17-5-7-18(8-6-17)14(22)12(9-15)10-16-4-2-3-13(20)21/h10,16H,2-8H2,1H3,(H,20,21)/b12-10-
InChIKeyPXWNDDHKZCZFFF-BENRWUELSA-N
XLogP-0.46
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid with MolForge

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Related Compounds

3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid
CID 108843555
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile
CID 108841178
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
(Z)-3-(5-hydroxypentylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862331
(Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862063
N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide
CID 108820003
(Z)-3-(3-ethoxypropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862187
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid
CID 108862214
2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108841138
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-hydroxypropylamino)prop-2-enenitrile
CID 108861571
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile
CID 108863640
N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide
CID 108861617

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid (CID 108841059) is 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid is CC(=O)N1CCN(C(=O)/C(C#N)=C\NCCCC(=O)O)CC1.
What is the InChIKey of 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
The InChIKey is PXWNDDHKZCZFFF-BENRWUELSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-11(19)17-5-7-18(8-6-17)14(22)12(9-15)10-16-4-2-3-13(20)21/h10,16H,2-8H2,1H3,(H,20,21)/b12-10-.
What are the key properties of 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid has a molecular weight of 308.34 g/mol, XLogP of -0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid is sourced from PubChem (CID 108841059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).