butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate

C19H27N3O4 — CID 8904442

IUPACbutyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C19H27N3O4/c1-3-4-13-26-19(25)16-5-7-17(8-6-16)20-18(24)14-21-9-11-22(12-10-21)15(2)23/h5-8H,3-4,9-14H2,1-2H3,(H,20,24)
InChIKeyUKBJXPZKYGFIMV-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.75
Rot. Bonds7

About butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate

butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate (PubChem CID 8904442) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate
PubChem CID8904442
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Namebutyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C19H27N3O4/c1-3-4-13-26-19(25)16-5-7-17(8-6-16)20-18(24)14-21-9-11-22(12-10-21)15(2)23/h5-8H,3-4,9-14H2,1-2H3,(H,20,24)
InChIKeyUKBJXPZKYGFIMV-UHFFFAOYSA-N
XLogP1.75
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
CID 16909723
2-(4-acetylpiperazin-1-yl)-N-(4-methylphenyl)acetamide
CID 2697560
ethyl 4-[2-(4-acetylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8932201
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 8904118
tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 55741049
methyl 1-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]piperidine-4-carboxylate
CID 8741640
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-(decanoylamino)benzoate
CID 3404776
ethyl 4-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]piperazine-1-carboxylate
CID 8932058
butyl 4-(thiomorpholine-4-carbonylamino)benzoate
CID 3408744
butyl 4-[(2-isocyanoacetyl)amino]benzoate
CID 58722505

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate (CID 8904442) is butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CN2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate?
The InChIKey is UKBJXPZKYGFIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-3-4-13-26-19(25)16-5-7-17(8-6-16)20-18(24)14-21-9-11-22(12-10-21)15(2)23/h5-8H,3-4,9-14H2,1-2H3,(H,20,24).
What are the key properties of butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate?
butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate has a molecular weight of 361.44 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 8904442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).