butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate

C21H29N3O5 — CID 3757261

IUPACbutyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H29N3O5/c1-2-3-14-29-20(26)16-7-4-5-8-17(16)22-21(27)24-12-10-23(11-13-24)19(25)18-9-6-15-28-18/h4-5,7-8,18H,2-3,6,9-15H2,1H3,(H,22,27)
InChIKeyZLCXMBGLKNBBMB-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.50
Rot. Bonds6

About butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate

butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 3757261) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID3757261
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namebutyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H29N3O5/c1-2-3-14-29-20(26)16-7-4-5-8-17(16)22-21(27)24-12-10-23(11-13-24)19(25)18-9-6-15-28-18/h4-5,7-8,18H,2-3,6,9-15H2,1H3,(H,22,27)
InChIKeyZLCXMBGLKNBBMB-UHFFFAOYSA-N
XLogP2.50
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.50
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 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate
CID 3838122
butyl 2-(oxolan-2-ylcarbamoylamino)benzoate
CID 108887818
butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3854777
N-naphthalen-1-yl-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 2979685
N-(2-chlorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 17297614
butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995979
2-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetyl]amino]benzamide
CID 22197271
N-(2-benzylphenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 51944792
ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
butyl 2-[[(Z)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108855909
ethyl 4-[2-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
CID 27161050
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate (CID 3757261) is butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is ZLCXMBGLKNBBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-2-3-14-29-20(26)16-7-4-5-8-17(16)22-21(27)24-12-10-23(11-13-24)19(25)18-9-6-15-28-18/h4-5,7-8,18H,2-3,6,9-15H2,1H3,(H,22,27).
What are the key properties of butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate?
butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 403.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 3757261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).