N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide

C21H24N6O3 — CID 645244

IUPACN-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc(OCC)cc2)n1
InChIInChI=1S/C21H24N6O3/c1-3-7-19(28)23-18-9-6-5-8-17(18)21-24-26-27(25-21)14-20(29)22-15-10-12-16(13-11-15)30-4-2/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,22,29)(H,23,28)
InChIKeyMQGNKKXCVDIEEA-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.12
Rot. Bonds9

About N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide

N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide (PubChem CID 645244) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide
PubChem CID645244
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC NameN-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc(OCC)cc2)n1
InChIInChI=1S/C21H24N6O3/c1-3-7-19(28)23-18-9-6-5-8-17(18)21-24-26-27(25-21)14-20(29)22-15-10-12-16(13-11-15)30-4-2/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,22,29)(H,23,28)
InChIKeyMQGNKKXCVDIEEA-UHFFFAOYSA-N
XLogP3.12
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide?
The IUPAC name of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide (CID 645244) is N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide.
What is the SMILES notation for N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide?
The canonical SMILES for N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide is CCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc(OCC)cc2)n1.
What is the InChIKey of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide?
The InChIKey is MQGNKKXCVDIEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-3-7-19(28)23-18-9-6-5-8-17(18)21-24-26-27(25-21)14-20(29)22-15-10-12-16(13-11-15)30-4-2/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,22,29)(H,23,28).
What are the key properties of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide?
N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide has a molecular weight of 408.46 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide is sourced from PubChem (CID 645244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).