butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate

C24H28N4O3 — CID 55741236

IUPACbutyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-2-3-16-31-23(29)21-8-10-22(11-9-21)26-24(30)28-14-12-27(13-15-28)18-20-6-4-19(17-25)5-7-20/h4-11H,2-3,12-16,18H2,1H3,(H,26,30)
InChIKeyMWNKWRWNKAIRCI-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.86
Rot. Bonds7

About butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate

butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 55741236) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID55741236
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Namebutyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-2-3-16-31-23(29)21-8-10-22(11-9-21)26-24(30)28-14-12-27(13-15-28)18-20-6-4-19(17-25)5-7-20/h4-11H,2-3,12-16,18H2,1H3,(H,26,30)
InChIKeyMWNKWRWNKAIRCI-UHFFFAOYSA-N
XLogP3.86
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-cyanophenyl)-4-pentylpiperazine-1-carboxamide
CID 113110843
butyl 4-(thiomorpholine-4-carbonylamino)benzoate
CID 3408744
butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate
CID 38101943
tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 55741049
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
4-[(4-cyanophenyl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carboxamide
CID 51116707
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
pentyl 4-cyanobenzoate
CID 531615
butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate
CID 8904442
butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43925792
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727
propyl 4-(piperidine-1-carbonylamino)benzoate
CID 79156721

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate (CID 55741236) is butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is MWNKWRWNKAIRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-2-3-16-31-23(29)21-8-10-22(11-9-21)26-24(30)28-14-12-27(13-15-28)18-20-6-4-19(17-25)5-7-20/h4-11H,2-3,12-16,18H2,1H3,(H,26,30).
What are the key properties of butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 420.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 55741236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).