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

C25H22N6O4 — CID 3192794

IUPACN-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C25H22N6O4/c1-16-5-4-6-17(13-16)25(33)27-20-8-3-2-7-19(20)24-28-30-31(29-24)15-23(32)26-18-9-10-21-22(14-18)35-12-11-34-21/h2-10,13-14H,11-12,15H2,1H3,(H,26,32)(H,27,33)
InChIKeyUXHWFHHPZVDVGY-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.31
Rot. Bonds6

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

N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbenzamide (PubChem CID 3192794) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbenzamide
PubChem CID3192794
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC NameN-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C25H22N6O4/c1-16-5-4-6-17(13-16)25(33)27-20-8-3-2-7-19(20)24-28-30-31(29-24)15-23(32)26-18-9-10-21-22(14-18)35-12-11-34-21/h2-10,13-14H,11-12,15H2,1H3,(H,26,32)(H,27,33)
InChIKeyUXHWFHHPZVDVGY-UHFFFAOYSA-N
XLogP3.31
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-3-methylbenzamide?
The IUPAC name of N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbenzamide (CID 3192794) is N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbenzamide?
The InChIKey is UXHWFHHPZVDVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-16-5-4-6-17(13-16)25(33)27-20-8-3-2-7-19(20)24-28-30-31(29-24)15-23(32)26-18-9-10-21-22(14-18)35-12-11-34-21/h2-10,13-14H,11-12,15H2,1H3,(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]-3-methylbenzamide?
N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbenzamide has a molecular weight of 470.49 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-methylbenzamide is sourced from PubChem (CID 3192794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).