(3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile

C17H15ClN6 — CID 6376135

IUPAC(3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C/C(C#N)=C(/N)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H15ClN6/c18-15-1-3-16(4-2-15)23-5-7-24(8-6-23)17(22)14(12-21)9-13(10-19)11-20/h1-4,9H,5-8,22H2/b17-14+
InChIKeyGCLAASLSAIINIF-SAPNQHFASA-N
MW338.80 g/mol
LogP2.13
Rot. Bonds3

About (3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile

(3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 6376135) has the molecular formula C17H15ClN6 and a molecular weight of 338.80 g/mol. Its IUPAC name is (3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID6376135
Molecular FormulaC17H15ClN6
Molecular Weight338.80 g/mol
Exact Mass338.10
IUPAC Name(3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C/C(C#N)=C(/N)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H15ClN6/c18-15-1-3-16(4-2-15)23-5-7-24(8-6-23)17(22)14(12-21)9-13(10-19)11-20/h1-4,9H,5-8,22H2/b17-14+
InChIKeyGCLAASLSAIINIF-SAPNQHFASA-N
XLogP2.13
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 6376135) is (3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile is N#CC(C#N)=C/C(C#N)=C(/N)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is GCLAASLSAIINIF-SAPNQHFASA-N. The full InChI is InChI=1S/C17H15ClN6/c18-15-1-3-16(4-2-15)23-5-7-24(8-6-23)17(22)14(12-21)9-13(10-19)11-20/h1-4,9H,5-8,22H2/b17-14+.
What are the key properties of (3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
(3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 338.80 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-amino-4-[4-(4-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 6376135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).