N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide

C22H26FN3O3 — CID 4019456

IUPACN-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide
SMILESCOc1cc(C)c(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc1C(C)C
InChIInChI=1S/C22H26FN3O3/c1-14(2)17-12-16(15(3)11-20(17)29-4)13-24-26-22(28)10-9-21(27)25-19-8-6-5-7-18(19)23/h5-8,11-14H,9-10H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyOWKUZRGEOSHHHZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.14
Rot. Bonds8

About N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide

N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide (PubChem CID 4019456) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide
PubChem CID4019456
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC NameN-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide
SMILESCOc1cc(C)c(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc1C(C)C
InChIInChI=1S/C22H26FN3O3/c1-14(2)17-12-16(15(3)11-20(17)29-4)13-24-26-22(28)10-9-21(27)25-19-8-6-5-7-18(19)23/h5-8,11-14H,9-10H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyOWKUZRGEOSHHHZ-UHFFFAOYSA-N
XLogP4.14
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.14
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

N-(2-fluorophenyl)-N'-[(2-methoxyphenyl)methylideneamino]butanediamide
CID 3921496
N-(4-ethoxyphenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide
CID 4576013
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3788045
N'-[(2-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 4023878
(2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide
CID 39365729
(2S)-N-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide
CID 31087323
N-(2-fluorophenyl)-N'-[(3-methoxyphenyl)methylideneamino]butanediamide
CID 3539008
1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5148773
N-(2-fluorophenyl)-N'-[(4-methylphenyl)methylideneamino]butanediamide
CID 3954724
N-(3,4-dimethylphenyl)-N'-[(2-methoxyphenyl)methylideneamino]butanediamide
CID 4659144
N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide
CID 4561399
N-(2,4-dichlorophenyl)-N'-[(2-methoxyphenyl)methylideneamino]butanediamide
CID 5230712

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide (CID 4019456) is N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide is COc1cc(C)c(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc1C(C)C.
What is the InChIKey of N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide?
The InChIKey is OWKUZRGEOSHHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-14(2)17-12-16(15(3)11-20(17)29-4)13-24-26-22(28)10-9-21(27)25-19-8-6-5-7-18(19)23/h5-8,11-14H,9-10H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide?
N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide has a molecular weight of 399.47 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 4019456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).