N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C20H21N3O5 — CID 7535621

IUPACN-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O5/c1-12-4-3-5-13(2)19(12)23-18(25)10-21-17(24)9-22-20(26)14-6-7-15-16(8-14)28-11-27-15/h3-8H,9-11H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)
InChIKeyAWBIXCRTIRODQY-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.52
Rot. Bonds6

About N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 7535621) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID7535621
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC NameN-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O5/c1-12-4-3-5-13(2)19(12)23-18(25)10-21-17(24)9-22-20(26)14-6-7-15-16(8-14)28-11-27-15/h3-8H,9-11H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)
InChIKeyAWBIXCRTIRODQY-UHFFFAOYSA-N
XLogP1.52
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 7535621) is N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is Cc1cccc(C)c1NC(=O)CNC(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AWBIXCRTIRODQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12-4-3-5-13(2)19(12)23-18(25)10-21-17(24)9-22-20(26)14-6-7-15-16(8-14)28-11-27-15/h3-8H,9-11H2,1-2H3,(H,21,24)(H,22,26)(H,23,25).
What are the key properties of N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7535621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).