[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate

C21H21N5O4 — CID 7488977

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2ccccc2-n2cnnn2)cc1
InChIInChI=1S/C21H21N5O4/c1-15(27)22-12-4-5-16-8-10-17(11-9-16)20(28)13-30-21(29)18-6-2-3-7-19(18)26-14-23-24-25-26/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,22,27)
InChIKeyGTVRKHYNRIKSDD-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.77
Rot. Bonds9

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate (PubChem CID 7488977) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
PubChem CID7488977
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2ccccc2-n2cnnn2)cc1
InChIInChI=1S/C21H21N5O4/c1-15(27)22-12-4-5-16-8-10-17(11-9-16)20(28)13-30-21(29)18-6-2-3-7-19(18)26-14-23-24-25-26/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,22,27)
InChIKeyGTVRKHYNRIKSDD-UHFFFAOYSA-N
XLogP1.77
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 2355810
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CID 16615029
Methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate
CID 24791175
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
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[2-Oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 4-(tetrazol-1-yl)benzoate
CID 4831935
(1-Oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate
CID 18080804
[1-(4-Fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18081043
Phenacyl 3-(tetrazol-1-yl)benzoate
CID 24818079
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 2567320
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 4804274
[1-(Benzylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 16276855

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate (CID 7488977) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate is CC(=O)NCCCc1ccc(C(=O)COC(=O)c2ccccc2-n2cnnn2)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The InChIKey is GTVRKHYNRIKSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-15(27)22-12-4-5-16-8-10-17(11-9-16)20(28)13-30-21(29)18-6-2-3-7-19(18)26-14-23-24-25-26/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,22,27).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate has a molecular weight of 407.43 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7488977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).