N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C25H21FN4O6 — CID 126264184

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESO=C(COc1ccc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C25H21FN4O6/c26-18-4-6-19(7-5-18)29-23(31)14-34-20-8-1-16(2-9-20)13-28-30-25(33)24(32)27-12-17-3-10-21-22(11-17)36-15-35-21/h1-11,13H,12,14-15H2,(H,27,32)(H,29,31)(H,30,33)/b28-13-
InChIKeySQRFIKAGCZDGOO-QDTIIGTASA-N
MW492.46 g/mol
LogP2.34
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126264184) has the molecular formula C25H21FN4O6 and a molecular weight of 492.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126264184
Molecular FormulaC25H21FN4O6
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESO=C(COc1ccc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C25H21FN4O6/c26-18-4-6-19(7-5-18)29-23(31)14-34-20-8-1-16(2-9-20)13-28-30-25(33)24(32)27-12-17-3-10-21-22(11-17)36-15-35-21/h1-11,13H,12,14-15H2,(H,27,32)(H,29,31)(H,30,33)/b28-13-
InChIKeySQRFIKAGCZDGOO-QDTIIGTASA-N
XLogP2.34
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 52.34
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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126268156
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126157053
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126264110
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126180476
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126163812
N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832352
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126181739
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126266312
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126163933
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126175719
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126236043
N'-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 94832376

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126264184) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is O=C(COc1ccc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1)Nc1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is SQRFIKAGCZDGOO-QDTIIGTASA-N. The full InChI is InChI=1S/C25H21FN4O6/c26-18-4-6-19(7-5-18)29-23(31)14-34-20-8-1-16(2-9-20)13-28-30-25(33)24(32)27-12-17-3-10-21-22(11-17)36-15-35-21/h1-11,13H,12,14-15H2,(H,27,32)(H,29,31)(H,30,33)/b28-13-.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 492.46 g/mol, XLogP of 2.34, 8 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'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126264184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).