N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide

C27H27FN4O6 — CID 4687352

IUPACN-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
SMILESCOc1ccc(NC(=O)C(C)C(=O)NN=Cc2ccc(OCC(=O)Nc3ccccc3F)c(OC)c2)cc1
InChIInChI=1S/C27H27FN4O6/c1-17(26(34)30-19-9-11-20(36-2)12-10-19)27(35)32-29-15-18-8-13-23(24(14-18)37-3)38-16-25(33)31-22-7-5-4-6-21(22)28/h4-15,17H,16H2,1-3H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyTULQOEKBBWJTGB-UHFFFAOYSA-N
MW522.53 g/mol
LogP3.59
Rot. Bonds11

About N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide

N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide (PubChem CID 4687352) has the molecular formula C27H27FN4O6 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide.

Molecular Properties

Compound NameN-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
PubChem CID4687352
Molecular FormulaC27H27FN4O6
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC NameN-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
SMILESCOc1ccc(NC(=O)C(C)C(=O)NN=Cc2ccc(OCC(=O)Nc3ccccc3F)c(OC)c2)cc1
InChIInChI=1S/C27H27FN4O6/c1-17(26(34)30-19-9-11-20(36-2)12-10-19)27(35)32-29-15-18-8-13-23(24(14-18)37-3)38-16-25(33)31-22-7-5-4-6-21(22)28/h4-15,17H,16H2,1-3H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyTULQOEKBBWJTGB-UHFFFAOYSA-N
XLogP3.59
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[(3,4-dimethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 4275631
N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3430151
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126269804
N-[(3,4-diethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3643753
N-(2-fluorophenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126265377
N'-[(Z)-[4-[2-(2-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126262196
N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)-2-methylpropanediamide
CID 3424197
N-[(E)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 126024494
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3894482
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3428521
4-methoxy-N-[(E)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126011349
ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate
CID 4693234

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
The IUPAC name of N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide (CID 4687352) is N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide.
What is the SMILES notation for N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
The canonical SMILES for N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide is COc1ccc(NC(=O)C(C)C(=O)NN=Cc2ccc(OCC(=O)Nc3ccccc3F)c(OC)c2)cc1.
What is the InChIKey of N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
The InChIKey is TULQOEKBBWJTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O6/c1-17(26(34)30-19-9-11-20(36-2)12-10-19)27(35)32-29-15-18-8-13-23(24(14-18)37-3)38-16-25(33)31-22-7-5-4-6-21(22)28/h4-15,17H,16H2,1-3H3,(H,30,34)(H,31,33)(H,32,35).
What are the key properties of N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide has a molecular weight of 522.53 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide is sourced from PubChem (CID 4687352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).