butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate

C13H15N5O3 — CID 5380

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IUPACbutyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate
SMILESCCCCOC(=O)C(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C13H15N5O3/c1-2-3-7-21-13(20)12(19)14-10-6-4-5-9(8-10)11-15-17-18-16-11/h4-6,8H,2-3,7H2,1H3,(H,14,19)(H,15,16,17,18)
InChIKeyXQTARQNQIVVBRX-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.15
Rot. Bonds5

About butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate

butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate (PubChem CID 5380) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate.

Molecular Properties

Compound Namebutyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate
PubChem CID5380
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Namebutyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate
SMILESCCCCOC(=O)C(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C13H15N5O3/c1-2-3-7-21-13(20)12(19)14-10-6-4-5-9(8-10)11-15-17-18-16-11/h4-6,8H,2-3,7H2,1H3,(H,14,19)(H,15,16,17,18)
InChIKeyXQTARQNQIVVBRX-UHFFFAOYSA-N
XLogP1.15
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3-(2H-tetrazol-5-yl)phenyl]carbamate
CID 17164270
butyl 2-(3-chloroanilino)-2-oxoacetate
CID 6424255
4-(methylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide
CID 60842609
3-amino-2-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 55104793
2-(aminomethyl)-2-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide
CID 115431915
(2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide
CID 61178824
3-(ethylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 62832165
3-bromo-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 17126994
2-(methylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 62639485
heptyl 2-(3-chloroanilino)-2-oxoacetate
CID 6420863
2-(3,4-dimethoxyphenyl)-N-[3-(2H-tetrazol-5-yl)phenyl]acetamide
CID 110743282
2,3-dimethoxy-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 17164751

Frequently Asked Questions

What is the IUPAC name of butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate?
The IUPAC name of butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate (CID 5380) is butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate.
What is the SMILES notation for butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate?
The canonical SMILES for butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate is CCCCOC(=O)C(=O)Nc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate?
The InChIKey is XQTARQNQIVVBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-2-3-7-21-13(20)12(19)14-10-6-4-5-9(8-10)11-15-17-18-16-11/h4-6,8H,2-3,7H2,1H3,(H,14,19)(H,15,16,17,18).
What are the key properties of butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate?
butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate has a molecular weight of 289.30 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate is sourced from PubChem (CID 5380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).