N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide

C20H23BrN2O3 — CID 133169716

IUPACN-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCCC)cc1
InChIInChI=1S/C20H23BrN2O3/c1-3-11-25-18-8-5-15(6-9-18)20(24)23-22-14-16-13-17(21)7-10-19(16)26-12-4-2/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24)/b22-14+
InChIKeyXPNCEKGSTKCVNP-HYARGMPZSA-N
MW419.32 g/mol
LogP4.79
Rot. Bonds9

About N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide

N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide (PubChem CID 133169716) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
PubChem CID133169716
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC NameN-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCCC)cc1
InChIInChI=1S/C20H23BrN2O3/c1-3-11-25-18-8-5-15(6-9-18)20(24)23-22-14-16-13-17(21)7-10-19(16)26-12-4-2/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24)/b22-14+
InChIKeyXPNCEKGSTKCVNP-HYARGMPZSA-N
XLogP4.79
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.79
H-Bond Donors ≤ 51
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-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 51391605
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 51061812
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3695688
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-decoxybenzamide
CID 621481
N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 45055081
N-[(5-bromo-2-hexoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 3367560
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3703867
N-[(E)-(5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169698
[4-bromo-2-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6161324
ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate
CID 9076112
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide (CID 133169716) is N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCCC)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide?
The InChIKey is XPNCEKGSTKCVNP-HYARGMPZSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-3-11-25-18-8-5-15(6-9-18)20(24)23-22-14-16-13-17(21)7-10-19(16)26-12-4-2/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24)/b22-14+.
What are the key properties of N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide?
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide has a molecular weight of 419.32 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 133169716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).