N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C21H28N2O8 — CID 3698453

IUPACN-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCOc1ccccc1NC(=O)CNC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C21H28N2O8/c1-20(2)28-14-15(29-20)17-19(31-21(3,4)30-17)27-16(14)18(25)22-10-13(24)23-11-8-6-7-9-12(11)26-5/h6-9,14-17,19H,10H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyBODVAWUTDKJLSN-UHFFFAOYSA-N
MW436.46 g/mol
LogP1.15
Rot. Bonds5

About N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 3698453) has the molecular formula C21H28N2O8 and a molecular weight of 436.46 g/mol. Its IUPAC name is N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID3698453
Molecular FormulaC21H28N2O8
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC NameN-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCOc1ccccc1NC(=O)CNC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C21H28N2O8/c1-20(2)28-14-15(29-20)17-19(31-21(3,4)30-17)27-16(14)18(25)22-10-13(24)23-11-8-6-7-9-12(11)26-5/h6-9,14-17,19H,10H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyBODVAWUTDKJLSN-UHFFFAOYSA-N
XLogP1.15
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 3698453) is N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is COc1ccccc1NC(=O)CNC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12.
What is the InChIKey of N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is BODVAWUTDKJLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O8/c1-20(2)28-14-15(29-20)17-19(31-21(3,4)30-17)27-16(14)18(25)22-10-13(24)23-11-8-6-7-9-12(11)26-5/h6-9,14-17,19H,10H2,1-5H3,(H,22,25)(H,23,24).
What are the key properties of N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 436.46 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 3698453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).