[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate

C19H18N6O4 — CID 31801651

IUPAC[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)cc1C
InChIInChI=1S/C19H18N6O4/c1-12-6-7-15(8-13(12)2)21-19(28)22-17(26)10-29-18(27)14-4-3-5-16(9-14)25-11-20-23-24-25/h3-9,11H,10H2,1-2H3,(H2,21,22,26,28)
InChIKeyLREIGBYTYZTNAP-UHFFFAOYSA-N
MW394.39 g/mol
LogP1.78
Rot. Bonds5

About [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate (PubChem CID 31801651) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
PubChem CID31801651
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)cc1C
InChIInChI=1S/C19H18N6O4/c1-12-6-7-15(8-13(12)2)21-19(28)22-17(26)10-29-18(27)14-4-3-5-16(9-14)25-11-20-23-24-25/h3-9,11H,10H2,1-2H3,(H2,21,22,26,28)
InChIKeyLREIGBYTYZTNAP-UHFFFAOYSA-N
XLogP1.78
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 27028334
[2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 41195036
ethyl 2-[[2-[3-(tetrazol-1-yl)benzoyl]oxyacetyl]amino]benzoate
CID 41195072
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 42405028
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 4804274
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9380656
3-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860616
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
N-(4-bromo-3-methylphenyl)-3-(tetrazol-1-yl)benzamide
CID 26363553
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 18082117
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate
CID 41195211
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 27269010

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate (CID 31801651) is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate is Cc1ccc(NC(=O)NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)cc1C.
What is the InChIKey of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The InChIKey is LREIGBYTYZTNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-12-6-7-15(8-13(12)2)21-19(28)22-17(26)10-29-18(27)14-4-3-5-16(9-14)25-11-20-23-24-25/h3-9,11H,10H2,1-2H3,(H2,21,22,26,28).
What are the key properties of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 394.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 31801651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).