N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide

C19H17BrFN3O3 — CID 5012464

IUPACN'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
SMILESC=CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc1Br
InChIInChI=1S/C19H17BrFN3O3/c1-2-9-27-17-8-3-13(10-16(17)20)12-22-24-19(26)11-18(25)23-15-6-4-14(21)5-7-15/h2-8,10,12H,1,9,11H2,(H,23,25)(H,24,26)
InChIKeyLRCKVIVARCDAHK-UHFFFAOYSA-N
MW434.27 g/mol
LogP3.63
Rot. Bonds8

About N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide

N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide (PubChem CID 5012464) has the molecular formula C19H17BrFN3O3 and a molecular weight of 434.27 g/mol. Its IUPAC name is N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
PubChem CID5012464
Molecular FormulaC19H17BrFN3O3
Molecular Weight434.27 g/mol
Exact Mass433.04
IUPAC NameN'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
SMILESC=CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc1Br
InChIInChI=1S/C19H17BrFN3O3/c1-2-9-27-17-8-3-13(10-16(17)20)12-22-24-19(26)11-18(25)23-15-6-4-14(21)5-7-15/h2-8,10,12H,1,9,11H2,(H,23,25)(H,24,26)
InChIKeyLRCKVIVARCDAHK-UHFFFAOYSA-N
XLogP3.63
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3495978
[(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 71670057
4-bromo-N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126366130
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936
methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3558466
N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 4014434
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3929514
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126319907
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245549
N-[(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 6041514
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375829
N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5135445

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
The IUPAC name of N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide (CID 5012464) is N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
The canonical SMILES for N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide is C=CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc1Br.
What is the InChIKey of N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
The InChIKey is LRCKVIVARCDAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O3/c1-2-9-27-17-8-3-13(10-16(17)20)12-22-24-19(26)11-18(25)23-15-6-4-14(21)5-7-15/h2-8,10,12H,1,9,11H2,(H,23,25)(H,24,26).
What are the key properties of N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide has a molecular weight of 434.27 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 5012464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).