N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide

C22H20N4O4 — CID 135231273

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
SMILESO=C(NCc1ccncc1)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H20N4O4/c27-21(25-18-5-6-19-20(13-18)30-12-11-29-19)16-1-3-17(4-2-16)26-22(28)24-14-15-7-9-23-10-8-15/h1-10,13H,11-12,14H2,(H,25,27)(H2,24,26,28)
InChIKeyQSIGPAKDWWKCNT-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.43
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide (PubChem CID 135231273) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
PubChem CID135231273
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
SMILESO=C(NCc1ccncc1)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H20N4O4/c27-21(25-18-5-6-19-20(13-18)30-12-11-29-19)16-1-3-17(4-2-16)26-22(28)24-14-15-7-9-23-10-8-15/h1-10,13H,11-12,14H2,(H,25,27)(H2,24,26,28)
InChIKeyQSIGPAKDWWKCNT-UHFFFAOYSA-N
XLogP3.43
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide (CID 135231273) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide is O=C(NCc1ccncc1)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide?
The InChIKey is QSIGPAKDWWKCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-21(25-18-5-6-19-20(13-18)30-12-11-29-19)16-1-3-17(4-2-16)26-22(28)24-14-15-7-9-23-10-8-15/h1-10,13H,11-12,14H2,(H,25,27)(H2,24,26,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide has a molecular weight of 404.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide is sourced from PubChem (CID 135231273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).