N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide

C21H22Br2N4O2 — CID 4580556

IUPACN,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide
SMILESCC(=NNC(=O)CCCC(=O)NN=C(C)c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C21H22Br2N4O2/c1-14(16-6-3-8-18(22)12-16)24-26-20(28)10-5-11-21(29)27-25-15(2)17-7-4-9-19(23)13-17/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyXCSBQOSSBWTERD-UHFFFAOYSA-N
MW522.24 g/mol
LogP4.76
Rot. Bonds8

About N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide

N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide (PubChem CID 4580556) has the molecular formula C21H22Br2N4O2 and a molecular weight of 522.24 g/mol. Its IUPAC name is N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide
PubChem CID4580556
Molecular FormulaC21H22Br2N4O2
Molecular Weight522.24 g/mol
Exact Mass520.01
IUPAC NameN,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide
SMILESCC(=NNC(=O)CCCC(=O)NN=C(C)c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C21H22Br2N4O2/c1-14(16-6-3-8-18(22)12-16)24-26-20(28)10-5-11-21(29)27-25-15(2)17-7-4-9-19(23)13-17/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyXCSBQOSSBWTERD-UHFFFAOYSA-N
XLogP4.76
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.24
LogP ≤ 54.76
H-Bond Donors ≤ 52
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-[(E)-1-(3-bromophenyl)ethylideneamino]undecanamide
CID 19685706
N,N'-bis[1-(3-hydroxyphenyl)ethylideneamino]pentanediamide
CID 4204906
3-bromo-N-[(E)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 19685670
N,N'-bis[1-(3-methylphenyl)ethylideneamino]hexanediamide
CID 4173231
6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide
CID 162670836
N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]decanamide
CID 19685450
N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide
CID 3899858
N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-thiophen-2-ylacetamide
CID 5425293
N,N'-bis[1-(4-bromophenyl)ethylideneamino]heptanediamide
CID 4582452
N-[1-(3-bromophenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4001401
N-[1-(3-bromophenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 3306494
N,N'-bis(1-phenylethylideneamino)octanediamide
CID 4517497

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide?
The IUPAC name of N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide (CID 4580556) is N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide.
What is the SMILES notation for N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide?
The canonical SMILES for N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide is CC(=NNC(=O)CCCC(=O)NN=C(C)c1cccc(Br)c1)c1cccc(Br)c1.
What is the InChIKey of N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide?
The InChIKey is XCSBQOSSBWTERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2N4O2/c1-14(16-6-3-8-18(22)12-16)24-26-20(28)10-5-11-21(29)27-25-15(2)17-7-4-9-19(23)13-17/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide?
N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide has a molecular weight of 522.24 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide is sourced from PubChem (CID 4580556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).