4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide

C19H20Cl2N4O3 — CID 139335512

IUPAC4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
SMILESCC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)N1CCN(C(=O)/C=C/C(N)=O)CC1
InChIInChI=1S/C19H20Cl2N4O3/c1-13(2-3-14-4-5-15(20)16(21)12-14)23-19(28)25-10-8-24(9-11-25)18(27)7-6-17(22)26/h4-7,12-13H,8-11H2,1H3,(H2,22,26)(H,23,28)/b7-6+
InChIKeyVUSBHZBYICCIFB-VOTSOKGWSA-N
MW423.30 g/mol
LogP1.63
Rot. Bonds3

About 4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide

4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide (PubChem CID 139335512) has the molecular formula C19H20Cl2N4O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is 4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
PubChem CID139335512
Molecular FormulaC19H20Cl2N4O3
Molecular Weight423.30 g/mol
Exact Mass422.09
IUPAC Name4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
SMILESCC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)N1CCN(C(=O)/C=C/C(N)=O)CC1
InChIInChI=1S/C19H20Cl2N4O3/c1-13(2-3-14-4-5-15(20)16(21)12-14)23-19(28)25-10-8-24(9-11-25)18(27)7-6-17(22)26/h4-7,12-13H,8-11H2,1H3,(H2,22,26)(H,23,28)/b7-6+
InChIKeyVUSBHZBYICCIFB-VOTSOKGWSA-N
XLogP1.63
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 139335606
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
CID 139335504
N-[4-(3-chloro-4-fluorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboxamide
CID 139335523
4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
CID 139330139
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide
CID 139335526
tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate
CID 139335604
N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide
CID 139330127
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 139335460
[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] N-tert-butylcarbamate
CID 170651077
1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one
CID 122421177
1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione
CID 73446604
4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide
CID 95284112

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide (CID 139335512) is 4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide is CC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)N1CCN(C(=O)/C=C/C(N)=O)CC1.
What is the InChIKey of 4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide?
The InChIKey is VUSBHZBYICCIFB-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H20Cl2N4O3/c1-13(2-3-14-4-5-15(20)16(21)12-14)23-19(28)25-10-8-24(9-11-25)18(27)7-6-17(22)26/h4-7,12-13H,8-11H2,1H3,(H2,22,26)(H,23,28)/b7-6+.
What are the key properties of 4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide?
4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide has a molecular weight of 423.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 139335512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).