propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate

C18H24N6O4 — CID 55412602

IUPACpropan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate
SMILESCCCCNC(=O)NC(=O)Cn1nnc(-c2cccc(C(=O)OC(C)C)c2)n1
InChIInChI=1S/C18H24N6O4/c1-4-5-9-19-18(27)20-15(25)11-24-22-16(21-23-24)13-7-6-8-14(10-13)17(26)28-12(2)3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H2,19,20,25,27)
InChIKeyRWSNOZJCDIUQHH-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.53
Rot. Bonds8

About propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate

propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate (PubChem CID 55412602) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate
PubChem CID55412602
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Namepropan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate
SMILESCCCCNC(=O)NC(=O)Cn1nnc(-c2cccc(C(=O)OC(C)C)c2)n1
InChIInChI=1S/C18H24N6O4/c1-4-5-9-19-18(27)20-15(25)11-24-22-16(21-23-24)13-7-6-8-14(10-13)17(26)28-12(2)3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H2,19,20,25,27)
InChIKeyRWSNOZJCDIUQHH-UHFFFAOYSA-N
XLogP1.53
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 51227103
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propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate
CID 55469753
propan-2-yl 3-(2H-tetrazol-5-yl)benzoate
CID 7130725
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2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7490582
ethyl N-[2-[5-(3-chlorophenyl)tetrazol-2-yl]acetyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate?
The IUPAC name of propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate (CID 55412602) is propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate is CCCCNC(=O)NC(=O)Cn1nnc(-c2cccc(C(=O)OC(C)C)c2)n1.
What is the InChIKey of propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate?
The InChIKey is RWSNOZJCDIUQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-4-5-9-19-18(27)20-15(25)11-24-22-16(21-23-24)13-7-6-8-14(10-13)17(26)28-12(2)3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H2,19,20,25,27).
What are the key properties of propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate?
propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate has a molecular weight of 388.43 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 55412602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).