[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

C20H18N6O3 — CID 46627750

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCc1ccc(-c2nnn(CC(=O)OCC(=O)N(CC#N)c3ccccc3)n2)cc1
InChIInChI=1S/C20H18N6O3/c1-15-7-9-16(10-8-15)20-22-24-26(23-20)13-19(28)29-14-18(27)25(12-11-21)17-5-3-2-4-6-17/h2-10H,12-14H2,1H3
InChIKeyLLZKFCGXJKCLRT-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.75
Rot. Bonds7

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (PubChem CID 46627750) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
PubChem CID46627750
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCc1ccc(-c2nnn(CC(=O)OCC(=O)N(CC#N)c3ccccc3)n2)cc1
InChIInChI=1S/C20H18N6O3/c1-15-7-9-16(10-8-15)20-22-24-26(23-20)13-19(28)29-14-18(27)25(12-11-21)17-5-3-2-4-6-17/h2-10H,12-14H2,1H3
InChIKeyLLZKFCGXJKCLRT-UHFFFAOYSA-N
XLogP1.75
TPSA114.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825682
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
N-methyl-N-(4-methylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 166719133
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 46627699
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 31394249
[2-(4-chlorophenyl)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825511
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825589
N-(cyanomethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7815925
N-(furan-2-ylmethyl)-N-(4-methylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 134011749
ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511
(E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile
CID 24530293

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (CID 46627750) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is Cc1ccc(-c2nnn(CC(=O)OCC(=O)N(CC#N)c3ccccc3)n2)cc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The InChIKey is LLZKFCGXJKCLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-15-7-9-16(10-8-15)20-22-24-26(23-20)13-19(28)29-14-18(27)25(12-11-21)17-5-3-2-4-6-17/h2-10H,12-14H2,1H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate has a molecular weight of 390.40 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 46627750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).