N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

C23H28BrN3O4 — CID 4309026

IUPACN-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
SMILESCOc1ccc(NC(=O)C(C(=O)NN=Cc2cc(Br)ccc2OC(C)C)C(C)C)cc1
InChIInChI=1S/C23H28BrN3O4/c1-14(2)21(22(28)26-18-7-9-19(30-5)10-8-18)23(29)27-25-13-16-12-17(24)6-11-20(16)31-15(3)4/h6-15,21H,1-5H3,(H,26,28)(H,27,29)
InChIKeyNDFNWQXIFYLMON-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.61
Rot. Bonds9

About N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (PubChem CID 4309026) has the molecular formula C23H28BrN3O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
PubChem CID4309026
Molecular FormulaC23H28BrN3O4
Molecular Weight490.40 g/mol
Exact Mass489.13
IUPAC NameN-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
SMILESCOc1ccc(NC(=O)C(C(=O)NN=Cc2cc(Br)ccc2OC(C)C)C(C)C)cc1
InChIInChI=1S/C23H28BrN3O4/c1-14(2)21(22(28)26-18-7-9-19(30-5)10-8-18)23(29)27-25-13-16-12-17(24)6-11-20(16)31-15(3)4/h6-15,21H,1-5H3,(H,26,28)(H,27,29)
InChIKeyNDFNWQXIFYLMON-UHFFFAOYSA-N
XLogP4.61
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.61
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-(4-methoxyphenyl)-2-propan-2-yl-N'-[(2-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 4043475
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3393600
1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea
CID 6875439
N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4665681
N-[(3,4-diethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 3965802
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 135625793
N'-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51061179
N-(4-methoxyphenyl)-2-propan-2-yl-N'-[(4-propan-2-ylphenyl)methylideneamino]propanediamide
CID 4253817
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 3273860
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957637
N-(4-methoxyphenyl)-2-propan-2-yl-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide
CID 4683985
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4591503

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
The IUPAC name of N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (CID 4309026) is N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.
What is the SMILES notation for N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
The canonical SMILES for N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is COc1ccc(NC(=O)C(C(=O)NN=Cc2cc(Br)ccc2OC(C)C)C(C)C)cc1.
What is the InChIKey of N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
The InChIKey is NDFNWQXIFYLMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4/c1-14(2)21(22(28)26-18-7-9-19(30-5)10-8-18)23(29)27-25-13-16-12-17(24)6-11-20(16)31-15(3)4/h6-15,21H,1-5H3,(H,26,28)(H,27,29).
What are the key properties of N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide has a molecular weight of 490.40 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is sourced from PubChem (CID 4309026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).