N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

C28H29Br2N3O5 — CID 3273860

IUPACN-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
SMILESCOc1ccc(NC(=O)C(C(=O)NN=Cc2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)C(C)C)cc1
InChIInChI=1S/C28H29Br2N3O5/c1-17(2)25(27(34)32-21-9-11-22(36-3)12-10-21)28(35)33-31-15-19-13-23(30)26(24(14-19)37-4)38-16-18-5-7-20(29)8-6-18/h5-15,17,25H,16H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyOKYBBHUVEJPPJG-UHFFFAOYSA-N
MW647.36 g/mol
LogP6.17
Rot. Bonds11

About N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (PubChem CID 3273860) has the molecular formula C28H29Br2N3O5 and a molecular weight of 647.36 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
PubChem CID3273860
Molecular FormulaC28H29Br2N3O5
Molecular Weight647.36 g/mol
Exact Mass645.05
IUPAC NameN-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
SMILESCOc1ccc(NC(=O)C(C(=O)NN=Cc2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)C(C)C)cc1
InChIInChI=1S/C28H29Br2N3O5/c1-17(2)25(27(34)32-21-9-11-22(36-3)12-10-21)28(35)33-31-15-19-13-23(30)26(24(14-19)37-4)38-16-18-5-7-20(29)8-6-18/h5-15,17,25H,16H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyOKYBBHUVEJPPJG-UHFFFAOYSA-N
XLogP6.17
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.36
LogP ≤ 56.17
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-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 5032597
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 3969739
N-(4-methoxyphenyl)-N'-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylpropanediamide
CID 3459143
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3894482
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3293793
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 4533761
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126395065
N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 5134228
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 5218424
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376797
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3269751
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
The IUPAC name of N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (CID 3273860) is N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.
What is the SMILES notation for N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
The canonical SMILES for N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is COc1ccc(NC(=O)C(C(=O)NN=Cc2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)C(C)C)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
The InChIKey is OKYBBHUVEJPPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Br2N3O5/c1-17(2)25(27(34)32-21-9-11-22(36-3)12-10-21)28(35)33-31-15-19-13-23(30)26(24(14-19)37-4)38-16-18-5-7-20(29)8-6-18/h5-15,17,25H,16H2,1-4H3,(H,32,34)(H,33,35).
What are the key properties of N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide has a molecular weight of 647.36 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is sourced from PubChem (CID 3273860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).