N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide

C24H19BrN2O4 — CID 4522327

IUPACN-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
SMILESC#CCOc1ccc(Br)cc1C=NNC(=O)C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H19BrN2O4/c1-2-15-29-22-14-13-19(25)16-18(22)17-26-27-23(28)24(30-20-9-5-3-6-10-20)31-21-11-7-4-8-12-21/h1,3-14,16-17,24H,15H2,(H,27,28)
InChIKeyKDVAVDCPZDZBFM-UHFFFAOYSA-N
MW479.33 g/mol
LogP4.40
Rot. Bonds9

About N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide

N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide (PubChem CID 4522327) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
PubChem CID4522327
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
SMILESC#CCOc1ccc(Br)cc1C=NNC(=O)C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H19BrN2O4/c1-2-15-29-22-14-13-19(25)16-18(22)17-26-27-23(28)24(30-20-9-5-3-6-10-20)31-21-11-7-4-8-12-21/h1,3-14,16-17,24H,15H2,(H,27,28)
InChIKeyKDVAVDCPZDZBFM-UHFFFAOYSA-N
XLogP4.40
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 6300994
N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 5039361
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126318158
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 6265616
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 21370809
N-[(Z)-[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 6262095
N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide
CID 51060649
N-[(2,5-dimethoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 3406373
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126272280
N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 45055081
N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide
CID 45054936

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide?
The IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide (CID 4522327) is N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide.
What is the SMILES notation for N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide?
The canonical SMILES for N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide is C#CCOc1ccc(Br)cc1C=NNC(=O)C(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide?
The InChIKey is KDVAVDCPZDZBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-2-15-29-22-14-13-19(25)16-18(22)17-26-27-23(28)24(30-20-9-5-3-6-10-20)31-21-11-7-4-8-12-21/h1,3-14,16-17,24H,15H2,(H,27,28).
What are the key properties of N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide?
N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide has a molecular weight of 479.33 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide is sourced from PubChem (CID 4522327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).