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

C20H22N6O3 — CID 646949

IUPACN-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C20H22N6O3/c1-3-6-18(27)22-17-8-5-4-7-16(17)20-23-25-26(24-20)13-19(28)21-14-9-11-15(29-2)12-10-14/h4-5,7-12H,3,6,13H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyHVPJAFWIJJQIOE-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.73
Rot. Bonds8

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

N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide (PubChem CID 646949) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide
PubChem CID646949
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC NameN-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C20H22N6O3/c1-3-6-18(27)22-17-8-5-4-7-16(17)20-23-25-26(24-20)13-19(28)21-14-9-11-15(29-2)12-10-14/h4-5,7-12H,3,6,13H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyHVPJAFWIJJQIOE-UHFFFAOYSA-N
XLogP2.73
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.73
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-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide?
The IUPAC name of N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide (CID 646949) is N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide.
What is the SMILES notation for N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide?
The canonical SMILES for N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide is CCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc(OC)cc2)n1.
What is the InChIKey of N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide?
The InChIKey is HVPJAFWIJJQIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-3-6-18(27)22-17-8-5-4-7-16(17)20-23-25-26(24-20)13-19(28)21-14-9-11-15(29-2)12-10-14/h4-5,7-12H,3,6,13H2,1-2H3,(H,21,28)(H,22,27).
What are the key properties of N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide?
N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide has a molecular weight of 394.44 g/mol, XLogP of 2.73, 8 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-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide is sourced from PubChem (CID 646949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).