(1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C17H20N6O4 — CID 30910565

IUPAC(1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCCCCn1nnnc1COC(=O)c1ccccc1CN1C(=O)CNC1=O
InChIInChI=1S/C17H20N6O4/c1-2-3-8-23-14(19-20-21-23)11-27-16(25)13-7-5-4-6-12(13)10-22-15(24)9-18-17(22)26/h4-7H,2-3,8-11H2,1H3,(H,18,26)
InChIKeyWRZHBYQKESNKMA-UHFFFAOYSA-N
MW372.39 g/mol
LogP0.88
Rot. Bonds8

About (1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

(1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 30910565) has the molecular formula C17H20N6O4 and a molecular weight of 372.39 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID30910565
Molecular FormulaC17H20N6O4
Molecular Weight372.39 g/mol
Exact Mass372.15
IUPAC Name(1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCCCCn1nnnc1COC(=O)c1ccccc1CN1C(=O)CNC1=O
InChIInChI=1S/C17H20N6O4/c1-2-3-8-23-14(19-20-21-23)11-27-16(25)13-7-5-4-6-12(13)10-22-15(24)9-18-17(22)26/h4-7H,2-3,8-11H2,1H3,(H,18,26)
InChIKeyWRZHBYQKESNKMA-UHFFFAOYSA-N
XLogP0.88
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1-butyltetrazol-5-yl)methyl 2-benzylbenzoate
CID 55390145
2-[(2,5-dioxoimidazolidin-1-yl)methyl]-N-pentylbenzamide
CID 17435485
ethyl 2-[[2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 38400795
(2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 30209257
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18141846
(1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate
CID 55563378
(1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444206
(1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 9019943
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 71885906
(2-oxo-2-piperidin-1-ylethyl) 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18133845
(1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate
CID 55399271
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 24669491

Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 30910565) is (1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is CCCCn1nnnc1COC(=O)c1ccccc1CN1C(=O)CNC1=O.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is WRZHBYQKESNKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4/c1-2-3-8-23-14(19-20-21-23)11-27-16(25)13-7-5-4-6-12(13)10-22-15(24)9-18-17(22)26/h4-7H,2-3,8-11H2,1H3,(H,18,26).
What are the key properties of (1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
(1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 372.39 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 30910565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).