N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide

C26H26FN3O3 — CID 3483823

IUPACN-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide
SMILESCc1cccc(NC(=O)CCC(=O)NN=Cc2ccc(OCc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C26H26FN3O3/c1-18-4-3-5-24(19(18)2)29-25(31)14-15-26(32)30-28-16-20-8-12-23(13-9-20)33-17-21-6-10-22(27)11-7-21/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyPSUNWJOQVDZBSD-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.89
Rot. Bonds9

About N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide

N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide (PubChem CID 3483823) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide
PubChem CID3483823
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC NameN-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide
SMILESCc1cccc(NC(=O)CCC(=O)NN=Cc2ccc(OCc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C26H26FN3O3/c1-18-4-3-5-24(19(18)2)29-25(31)14-15-26(32)30-28-16-20-8-12-23(13-9-20)33-17-21-6-10-22(27)11-7-21/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyPSUNWJOQVDZBSD-UHFFFAOYSA-N
XLogP4.89
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5227027
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126268895
1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4024550
N-(4-fluorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3635114
N,N'-bis[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3730577
N-(2-bromophenyl)-N'-[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5244013
N-(3-chlorophenyl)-N'-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3561944
N-(4-fluorophenyl)-N'-[[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 5022696
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 573095
4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126242674
1-(2-methylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]urea
CID 4309839
methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3501865

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide?
The IUPAC name of N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide (CID 3483823) is N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide is Cc1cccc(NC(=O)CCC(=O)NN=Cc2ccc(OCc3ccc(F)cc3)cc2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide?
The InChIKey is PSUNWJOQVDZBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-18-4-3-5-24(19(18)2)29-25(31)14-15-26(32)30-28-16-20-8-12-23(13-9-20)33-17-21-6-10-22(27)11-7-21/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide?
N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide has a molecular weight of 447.51 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide is sourced from PubChem (CID 3483823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).