N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide

C21H19BrFN3O4 — CID 3978746

IUPACN'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
SMILESC#CCOc1c(Br)cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc1OC
InChIInChI=1S/C21H19BrFN3O4/c1-3-10-30-21-15(22)11-14(12-18(21)29-2)13-24-26-20(28)9-8-19(27)25-17-7-5-4-6-16(17)23/h1,4-7,11-13H,8-10H2,2H3,(H,25,27)(H,26,28)
InChIKeyAPJPZBBBIWBJFL-UHFFFAOYSA-N
MW476.30 g/mol
LogP3.48
Rot. Bonds9

About N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide

N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide (PubChem CID 3978746) has the molecular formula C21H19BrFN3O4 and a molecular weight of 476.30 g/mol. Its IUPAC name is N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
PubChem CID3978746
Molecular FormulaC21H19BrFN3O4
Molecular Weight476.30 g/mol
Exact Mass475.05
IUPAC NameN'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
SMILESC#CCOc1c(Br)cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc1OC
InChIInChI=1S/C21H19BrFN3O4/c1-3-10-30-21-15(22)11-14(12-18(21)29-2)13-24-26-20(28)9-8-19(27)25-17-7-5-4-6-16(17)23/h1,4-7,11-13H,8-10H2,2H3,(H,25,27)(H,26,28)
InChIKeyAPJPZBBBIWBJFL-UHFFFAOYSA-N
XLogP3.48
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4309242
1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5114458
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245914
N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 4257932
N-[3-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3453383
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4002758
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 5129271
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 3972220
N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3985919
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126332232
N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 4026318

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide?
The IUPAC name of N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide (CID 3978746) is N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide?
The canonical SMILES for N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide is C#CCOc1c(Br)cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc1OC.
What is the InChIKey of N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide?
The InChIKey is APJPZBBBIWBJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O4/c1-3-10-30-21-15(22)11-14(12-18(21)29-2)13-24-26-20(28)9-8-19(27)25-17-7-5-4-6-16(17)23/h1,4-7,11-13H,8-10H2,2H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide?
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide has a molecular weight of 476.30 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide is sourced from PubChem (CID 3978746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).