N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide

C29H31N3O8 — CID 4199822

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(CN(CCN1CCOCC1)C(=O)c1ccc2c(c1)OCO2)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIInChI=1S/C29H31N3O8/c33-28(32(17-23-2-1-11-36-23)16-21-3-5-24-26(14-21)39-19-37-24)18-31(8-7-30-9-12-35-13-10-30)29(34)22-4-6-25-27(15-22)40-20-38-25/h1-6,11,14-15H,7-10,12-13,16-20H2
InChIKeyBYJHULRFLRCQNM-UHFFFAOYSA-N
MW549.58 g/mol
LogP2.74
Rot. Bonds10

About N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 4199822) has the molecular formula C29H31N3O8 and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID4199822
Molecular FormulaC29H31N3O8
Molecular Weight549.58 g/mol
Exact Mass549.21
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(CN(CCN1CCOCC1)C(=O)c1ccc2c(c1)OCO2)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIInChI=1S/C29H31N3O8/c33-28(32(17-23-2-1-11-36-23)16-21-3-5-24-26(14-21)39-19-37-24)18-31(8-7-30-9-12-35-13-10-30)29(34)22-4-6-25-27(15-22)40-20-38-25/h1-6,11,14-15H,7-10,12-13,16-20H2
InChIKeyBYJHULRFLRCQNM-UHFFFAOYSA-N
XLogP2.74
TPSA103.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 3318512
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide
CID 3251656
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 4205901
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide
CID 5244811
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 4135000
(E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 6278984
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide
CID 4122907
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 5086130
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42724305
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 5189771
4-ethyl-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 4102871
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 5172086

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide (CID 4199822) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide is O=C(CN(CCN1CCOCC1)C(=O)c1ccc2c(c1)OCO2)N(Cc1ccc2c(c1)OCO2)Cc1ccco1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is BYJHULRFLRCQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O8/c33-28(32(17-23-2-1-11-36-23)16-21-3-5-24-26(14-21)39-19-37-24)18-31(8-7-30-9-12-35-13-10-30)29(34)22-4-6-25-27(15-22)40-20-38-25/h1-6,11,14-15H,7-10,12-13,16-20H2.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 2.74, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4199822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).