N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C27H26N2O7 — CID 3201375

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccccc1CN(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H26N2O7/c1-32-21-5-3-2-4-20(21)15-29(27(31)19-7-9-22-25(13-19)34-11-10-33-22)16-26(30)28-14-18-6-8-23-24(12-18)36-17-35-23/h2-9,12-13H,10-11,14-17H2,1H3,(H,28,30)
InChIKeyBCRASTIZDYFFRJ-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.15
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3201375) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3201375
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccccc1CN(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H26N2O7/c1-32-21-5-3-2-4-20(21)15-29(27(31)19-7-9-22-25(13-19)34-11-10-33-22)16-26(30)28-14-18-6-8-23-24(12-18)36-17-35-23/h2-9,12-13H,10-11,14-17H2,1H3,(H,28,30)
InChIKeyBCRASTIZDYFFRJ-UHFFFAOYSA-N
XLogP3.15
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3201375) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccccc1CN(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is BCRASTIZDYFFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-32-21-5-3-2-4-20(21)15-29(27(31)19-7-9-22-25(13-19)34-11-10-33-22)16-26(30)28-14-18-6-8-23-24(12-18)36-17-35-23/h2-9,12-13H,10-11,14-17H2,1H3,(H,28,30).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 490.51 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3201375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).