[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate

C16H17N5O5 — CID 8678146

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
SMILESC#CCNC(=O)COC(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C16H17N5O5/c1-4-7-17-14(22)10-26-15(23)9-21-19-16(18-20-21)11-5-6-12(24-2)13(8-11)25-3/h1,5-6,8H,7,9-10H2,2-3H3,(H,17,22)
InChIKeySVWSSERZSAAKLK-UHFFFAOYSA-N
MW359.34 g/mol
LogP-0.35
Rot. Bonds8

About [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate (PubChem CID 8678146) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
PubChem CID8678146
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
SMILESC#CCNC(=O)COC(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C16H17N5O5/c1-4-7-17-14(22)10-26-15(23)9-21-19-16(18-20-21)11-5-6-12(24-2)13(8-11)25-3/h1,5-6,8H,7,9-10H2,2-3H3,(H,17,22)
InChIKeySVWSSERZSAAKLK-UHFFFAOYSA-N
XLogP-0.35
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678145
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55426867
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678093
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide
CID 7298641
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18777968
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 1164686
2-[5-(3-amino-4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 43831132
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825635
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 3993067
N-(3-chloro-2-methylphenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1164687
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 9487996
2-[5-(3-ethoxy-4-methoxyphenyl)tetrazol-2-yl]acetate
CID 7353447

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate (CID 8678146) is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate is C#CCNC(=O)COC(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate?
The InChIKey is SVWSSERZSAAKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5/c1-4-7-17-14(22)10-26-15(23)9-21-19-16(18-20-21)11-5-6-12(24-2)13(8-11)25-3/h1,5-6,8H,7,9-10H2,2-3H3,(H,17,22).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate has a molecular weight of 359.34 g/mol, XLogP of -0.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 8678146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).