4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid

C18H25N3O4 — CID 122021576

IUPAC4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESCCc1ccc(C(=O)N2CCN(C(=O)NCCCC(=O)O)CC2)cc1
InChIInChI=1S/C18H25N3O4/c1-2-14-5-7-15(8-6-14)17(24)20-10-12-21(13-11-20)18(25)19-9-3-4-16(22)23/h5-8H,2-4,9-13H2,1H3,(H,19,25)(H,22,23)
InChIKeyQAIPSASWUJUCQM-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.58
Rot. Bonds6

About 4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid

4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid (PubChem CID 122021576) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
PubChem CID122021576
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESCCc1ccc(C(=O)N2CCN(C(=O)NCCCC(=O)O)CC2)cc1
InChIInChI=1S/C18H25N3O4/c1-2-14-5-7-15(8-6-14)17(24)20-10-12-21(13-11-20)18(25)19-9-3-4-16(22)23/h5-8H,2-4,9-13H2,1H3,(H,19,25)(H,22,23)
InChIKeyQAIPSASWUJUCQM-UHFFFAOYSA-N
XLogP1.58
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021551
3-[[4-(4-hydroxybenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122019335
3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
CID 122017797
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide
CID 87999488
4-(4-acetamidobenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812235
3-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017791
4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021281
2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 119292854
[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770513
6-[[4-(4-aminobenzoyl)piperazine-1-carbonyl]amino]hexanoic acid;4-(carbamoylamino)pentanoic acid;formic acid
CID 144538673

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid (CID 122021576) is 4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid is CCc1ccc(C(=O)N2CCN(C(=O)NCCCC(=O)O)CC2)cc1.
What is the InChIKey of 4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is QAIPSASWUJUCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-2-14-5-7-15(8-6-14)17(24)20-10-12-21(13-11-20)18(25)19-9-3-4-16(22)23/h5-8H,2-4,9-13H2,1H3,(H,19,25)(H,22,23).
What are the key properties of 4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid?
4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 347.42 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).