N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide

C27H34Br2N4O4 — CID 4149823

IUPACN,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
SMILESCCCOc1ccc(Br)cc1C=NNC(=O)CCCCCC(=O)NN=Cc1cc(Br)ccc1OCCC
InChIInChI=1S/C27H34Br2N4O4/c1-3-14-36-24-12-10-22(28)16-20(24)18-30-32-26(34)8-6-5-7-9-27(35)33-31-19-21-17-23(29)11-13-25(21)37-15-4-2/h10-13,16-19H,3-9,14-15H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyBFEBTIVUNNQLNZ-UHFFFAOYSA-N
MW638.40 g/mol
LogP6.34
Rot. Bonds16

About N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide

N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide (PubChem CID 4149823) has the molecular formula C27H34Br2N4O4 and a molecular weight of 638.40 g/mol. Its IUPAC name is N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide.

Molecular Properties

Compound NameN,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
PubChem CID4149823
Molecular FormulaC27H34Br2N4O4
Molecular Weight638.40 g/mol
Exact Mass636.09
IUPAC NameN,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
SMILESCCCOc1ccc(Br)cc1C=NNC(=O)CCCCCC(=O)NN=Cc1cc(Br)ccc1OCCC
InChIInChI=1S/C27H34Br2N4O4/c1-3-14-36-24-12-10-22(28)16-20(24)18-30-32-26(34)8-6-5-7-9-27(35)33-31-19-21-17-23(29)11-13-25(21)37-15-4-2/h10-13,16-19H,3-9,14-15H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyBFEBTIVUNNQLNZ-UHFFFAOYSA-N
XLogP6.34
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.40
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]nonanamide
CID 5334708
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5170065
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4591503
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3284699
ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate
CID 9076112
N,N'-bis[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]nonanediamide
CID 51062342
N,N'-bis[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6263316
N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide
CID 124552591
[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
CID 168531991
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3508807

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide?
The IUPAC name of N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide (CID 4149823) is N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide.
What is the SMILES notation for N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide?
The canonical SMILES for N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide is CCCOc1ccc(Br)cc1C=NNC(=O)CCCCCC(=O)NN=Cc1cc(Br)ccc1OCCC.
What is the InChIKey of N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide?
The InChIKey is BFEBTIVUNNQLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Br2N4O4/c1-3-14-36-24-12-10-22(28)16-20(24)18-30-32-26(34)8-6-5-7-9-27(35)33-31-19-21-17-23(29)11-13-25(21)37-15-4-2/h10-13,16-19H,3-9,14-15H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide?
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide has a molecular weight of 638.40 g/mol, XLogP of 6.34, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide is sourced from PubChem (CID 4149823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).