[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

C21H24N6O3 — CID 2535814

IUPAC[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1)C(C)C
InChIInChI=1S/C21H24N6O3/c1-4-26(15(2)3)18-11-7-17(8-12-18)23-20(28)13-30-21(29)16-5-9-19(10-6-16)27-14-22-24-25-27/h5-12,14-15H,4,13H2,1-3H3,(H,23,28)
InChIKeyHTXHRHBPXLCHQL-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.69
Rot. Bonds8

About [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2535814) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID2535814
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1)C(C)C
InChIInChI=1S/C21H24N6O3/c1-4-26(15(2)3)18-11-7-17(8-12-18)23-20(28)13-30-21(29)16-5-9-19(10-6-16)27-14-22-24-25-27/h5-12,14-15H,4,13H2,1-3H3,(H,23,28)
InChIKeyHTXHRHBPXLCHQL-UHFFFAOYSA-N
XLogP2.69
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660
ethyl 4-[[2-[4-(tetrazol-1-yl)phenoxy]acetyl]amino]benzoate
CID 1259832
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46519873
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55316710
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 55502829
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 30118695
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 46793259
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2668636
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535658
3-amino-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 61260719
4-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethoxy]benzamide
CID 51139815
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 46794220

Frequently Asked Questions

What is the IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 2535814) is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is CCN(c1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1)C(C)C.
What is the InChIKey of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is HTXHRHBPXLCHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-4-26(15(2)3)18-11-7-17(8-12-18)23-20(28)13-30-21(29)16-5-9-19(10-6-16)27-14-22-24-25-27/h5-12,14-15H,4,13H2,1-3H3,(H,23,28).
What are the key properties of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 408.46 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2535814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).