[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate

C20H17ClN6O3 — CID 51559315

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1ccc(C#N)cc1)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H17ClN6O3/c1-2-17(27-25-19(24-26-27)14-5-7-15(21)8-6-14)20(29)30-12-18(28)23-16-9-3-13(11-22)4-10-16/h3-10,17H,2,12H2,1H3,(H,23,28)/t17-/m1/s1
InChIKeyGDYSETOYCLVEQG-QGZVFWFLSA-N
MW424.85 g/mol
LogP3.00
Rot. Bonds7

About [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate

[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate (PubChem CID 51559315) has the molecular formula C20H17ClN6O3 and a molecular weight of 424.85 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
PubChem CID51559315
Molecular FormulaC20H17ClN6O3
Molecular Weight424.85 g/mol
Exact Mass424.11
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1ccc(C#N)cc1)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H17ClN6O3/c1-2-17(27-25-19(24-26-27)14-5-7-15(21)8-6-14)20(29)30-12-18(28)23-16-9-3-13(11-22)4-10-16/h3-10,17H,2,12H2,1H3,(H,23,28)/t17-/m1/s1
InChIKeyGDYSETOYCLVEQG-QGZVFWFLSA-N
XLogP3.00
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate with MolForge

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Related Compounds

2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-fluorophenyl)butanamide
CID 55434010
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[4-(sulfamoylmethyl)phenyl]butanamide
CID 24676066
(4-carbamoylphenyl)methyl (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
CID 26971559
N-(4-cyanophenyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 9355936
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
CID 55441302
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 16567945
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 8850893
3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid
CID 119176861
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3543460
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N,N-dipropylbutanamide
CID 134022286
[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate
CID 4649924

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate (CID 51559315) is [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate is CC[C@H](C(=O)OCC(=O)Nc1ccc(C#N)cc1)n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate?
The InChIKey is GDYSETOYCLVEQG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17ClN6O3/c1-2-17(27-25-19(24-26-27)14-5-7-15(21)8-6-14)20(29)30-12-18(28)23-16-9-3-13(11-22)4-10-16/h3-10,17H,2,12H2,1H3,(H,23,28)/t17-/m1/s1.
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate?
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate has a molecular weight of 424.85 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate is sourced from PubChem (CID 51559315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).