N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide

C25H22N6O5 — CID 3192791

IUPACN-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C25H22N6O5/c1-34-18-9-6-16(7-10-18)25(33)27-20-5-3-2-4-19(20)24-28-30-31(29-24)15-23(32)26-17-8-11-21-22(14-17)36-13-12-35-21/h2-11,14H,12-13,15H2,1H3,(H,26,32)(H,27,33)
InChIKeyQHQJBRWJUCNVJY-UHFFFAOYSA-N
MW486.49 g/mol
LogP3.01
Rot. Bonds7

About N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide

N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide (PubChem CID 3192791) has the molecular formula C25H22N6O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide
PubChem CID3192791
Molecular FormulaC25H22N6O5
Molecular Weight486.49 g/mol
Exact Mass486.17
IUPAC NameN-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C25H22N6O5/c1-34-18-9-6-16(7-10-18)25(33)27-20-5-3-2-4-19(20)24-28-30-31(29-24)15-23(32)26-17-8-11-21-22(14-17)36-13-12-35-21/h2-11,14H,12-13,15H2,1H3,(H,26,32)(H,27,33)
InChIKeyQHQJBRWJUCNVJY-UHFFFAOYSA-N
XLogP3.01
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide (CID 3192791) is N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide?
The InChIKey is QHQJBRWJUCNVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O5/c1-34-18-9-6-16(7-10-18)25(33)27-20-5-3-2-4-19(20)24-28-30-31(29-24)15-23(32)26-17-8-11-21-22(14-17)36-13-12-35-21/h2-11,14H,12-13,15H2,1H3,(H,26,32)(H,27,33).
What are the key properties of N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide?
N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide has a molecular weight of 486.49 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 3192791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).