N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C26H24N4O6 — CID 3284924

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESO=C(COc1ccccc1C=NNC(=O)C(=O)NCc1ccc2c(c1)OCO2)NCc1ccccc1
InChIInChI=1S/C26H24N4O6/c31-24(27-13-18-6-2-1-3-7-18)16-34-21-9-5-4-8-20(21)15-29-30-26(33)25(32)28-14-19-10-11-22-23(12-19)36-17-35-22/h1-12,15H,13-14,16-17H2,(H,27,31)(H,28,32)(H,30,33)
InChIKeyYCLSPHQCNXORKZ-UHFFFAOYSA-N
MW488.50 g/mol
LogP1.88
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 3284924) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID3284924
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESO=C(COc1ccccc1C=NNC(=O)C(=O)NCc1ccc2c(c1)OCO2)NCc1ccccc1
InChIInChI=1S/C26H24N4O6/c31-24(27-13-18-6-2-1-3-7-18)16-34-21-9-5-4-8-20(21)15-29-30-26(33)25(32)28-14-19-10-11-22-23(12-19)36-17-35-22/h1-12,15H,13-14,16-17H2,(H,27,31)(H,28,32)(H,30,33)
InChIKeyYCLSPHQCNXORKZ-UHFFFAOYSA-N
XLogP1.88
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989534
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 3730801
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]-N-benzylbenzamide
CID 7981672
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 3554290
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 136919905
2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989556
N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 21229411
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea
CID 9213315
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126162514
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 3127479
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126264110
N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126178317

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 3284924) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is O=C(COc1ccccc1C=NNC(=O)C(=O)NCc1ccc2c(c1)OCO2)NCc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is YCLSPHQCNXORKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6/c31-24(27-13-18-6-2-1-3-7-18)16-34-21-9-5-4-8-20(21)15-29-30-26(33)25(32)28-14-19-10-11-22-23(12-19)36-17-35-22/h1-12,15H,13-14,16-17H2,(H,27,31)(H,28,32)(H,30,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 488.50 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 3284924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).