N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide

C20H22BrN3O4 — CID 4017540

IUPACN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2)cc(Br)c1OCC
InChIInChI=1S/C20H22BrN3O4/c1-3-27-17-11-14(10-16(21)20(17)28-4-2)13-22-24-19(26)12-18(25)23-15-8-6-5-7-9-15/h5-11,13H,3-4,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyHTPNMQVMYMKOOU-UHFFFAOYSA-N
MW448.32 g/mol
LogP3.73
Rot. Bonds9

About N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide

N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide (PubChem CID 4017540) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
PubChem CID4017540
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC NameN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2)cc(Br)c1OCC
InChIInChI=1S/C20H22BrN3O4/c1-3-27-17-11-14(10-16(21)20(17)28-4-2)13-22-24-19(26)12-18(25)23-15-8-6-5-7-9-15/h5-11,13H,3-4,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyHTPNMQVMYMKOOU-UHFFFAOYSA-N
XLogP3.73
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3634457
N'-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3605378
1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508825
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
ethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4566592
N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 4238343
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4664861
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3945217

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide?
The IUPAC name of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide (CID 4017540) is N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide.
What is the SMILES notation for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide?
The canonical SMILES for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2)cc(Br)c1OCC.
What is the InChIKey of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide?
The InChIKey is HTPNMQVMYMKOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-3-27-17-11-14(10-16(21)20(17)28-4-2)13-22-24-19(26)12-18(25)23-15-8-6-5-7-9-15/h5-11,13H,3-4,12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide?
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide has a molecular weight of 448.32 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide is sourced from PubChem (CID 4017540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).