N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide

C26H26BrN3O5 — CID 3894482

IUPACN-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
SMILESCOc1ccc(NC(=O)C(C)C(=O)NN=Cc2ccc(OCc3ccc(Br)cc3)c(OC)c2)cc1
InChIInChI=1S/C26H26BrN3O5/c1-17(25(31)29-21-9-11-22(33-2)12-10-21)26(32)30-28-15-19-6-13-23(24(14-19)34-3)35-16-18-4-7-20(27)8-5-18/h4-15,17H,16H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyGSFLBFXGIAMEML-UHFFFAOYSA-N
MW540.41 g/mol
LogP4.77
Rot. Bonds10

About N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide

N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide (PubChem CID 3894482) has the molecular formula C26H26BrN3O5 and a molecular weight of 540.41 g/mol. Its IUPAC name is N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide.

Molecular Properties

Compound NameN-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
PubChem CID3894482
Molecular FormulaC26H26BrN3O5
Molecular Weight540.41 g/mol
Exact Mass539.11
IUPAC NameN-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
SMILESCOc1ccc(NC(=O)C(C)C(=O)NN=Cc2ccc(OCc3ccc(Br)cc3)c(OC)c2)cc1
InChIInChI=1S/C26H26BrN3O5/c1-17(25(31)29-21-9-11-22(33-2)12-10-21)26(32)30-28-15-19-6-13-23(24(14-19)34-3)35-16-18-4-7-20(27)8-5-18/h4-15,17H,16H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyGSFLBFXGIAMEML-UHFFFAOYSA-N
XLogP4.77
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.41
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3,4-dimethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 4275631
N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)-2-methylpropanediamide
CID 3424197
N-[(3,4-diethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3643753
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2,4-dimethoxybenzamide
CID 6289868
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3428521
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 110508757
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535
N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3277232
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 3273860
methyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3990523
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3393600
2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126370173

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide (CID 3894482) is N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide.
What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide is COc1ccc(NC(=O)C(C)C(=O)NN=Cc2ccc(OCc3ccc(Br)cc3)c(OC)c2)cc1.
What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
The InChIKey is GSFLBFXGIAMEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O5/c1-17(25(31)29-21-9-11-22(33-2)12-10-21)26(32)30-28-15-19-6-13-23(24(14-19)34-3)35-16-18-4-7-20(27)8-5-18/h4-15,17H,16H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide has a molecular weight of 540.41 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide is sourced from PubChem (CID 3894482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).