N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide

C21H21BrN2O4 — CID 29148888

IUPACN-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide
SMILESC#CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(OCC)cc2)cc1OCC
InChIInChI=1S/C21H21BrN2O4/c1-4-11-28-20-18(22)12-15(13-19(20)27-6-3)14-23-24-21(25)16-7-9-17(10-8-16)26-5-2/h1,7-10,12-14H,5-6,11H2,2-3H3,(H,24,25)/b23-14-
InChIKeyIRVCIUGWDUVQRS-UCQKPKSFSA-N
MW445.31 g/mol
LogP4.02
Rot. Bonds9

About N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide

N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide (PubChem CID 29148888) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide
PubChem CID29148888
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC NameN-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide
SMILESC#CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(OCC)cc2)cc1OCC
InChIInChI=1S/C21H21BrN2O4/c1-4-11-28-20-18(22)12-15(13-19(20)27-6-3)14-23-24-21(25)16-7-9-17(10-8-16)26-5-2/h1,7-10,12-14H,5-6,11H2,2-3H3,(H,24,25)/b23-14-
InChIKeyIRVCIUGWDUVQRS-UCQKPKSFSA-N
XLogP4.02
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659188
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148647
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169499
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330861
N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 29148898
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126332232
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148844
4-bromo-N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 126013966
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137122703
N-[3-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3453383
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246199
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016730

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide?
The IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide (CID 29148888) is N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide is C#CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(OCC)cc2)cc1OCC.
What is the InChIKey of N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide?
The InChIKey is IRVCIUGWDUVQRS-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-4-11-28-20-18(22)12-15(13-19(20)27-6-3)14-23-24-21(25)16-7-9-17(10-8-16)26-5-2/h1,7-10,12-14H,5-6,11H2,2-3H3,(H,24,25)/b23-14-.
What are the key properties of N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide?
N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide has a molecular weight of 445.31 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide is sourced from PubChem (CID 29148888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).