N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide

C20H18Cl4N4O2 — CID 4104627

IUPACN,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide
SMILESO=C(CCCCC(=O)NN=Cc1ccc(Cl)c(Cl)c1)NN=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl4N4O2/c21-15-7-5-13(9-17(15)23)11-25-27-19(29)3-1-2-4-20(30)28-26-12-14-6-8-16(22)18(24)10-14/h5-12H,1-4H2,(H,27,29)(H,28,30)
InChIKeyDSMQPIKPFWIMFC-UHFFFAOYSA-N
MW488.20 g/mol
LogP5.46
Rot. Bonds9

About N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide

N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide (PubChem CID 4104627) has the molecular formula C20H18Cl4N4O2 and a molecular weight of 488.20 g/mol. Its IUPAC name is N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide
PubChem CID4104627
Molecular FormulaC20H18Cl4N4O2
Molecular Weight488.20 g/mol
Exact Mass486.02
IUPAC NameN,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide
SMILESO=C(CCCCC(=O)NN=Cc1ccc(Cl)c(Cl)c1)NN=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl4N4O2/c21-15-7-5-13(9-17(15)23)11-25-27-19(29)3-1-2-4-20(30)28-26-12-14-6-8-16(22)18(24)10-14/h5-12H,1-4H2,(H,27,29)(H,28,30)
InChIKeyDSMQPIKPFWIMFC-UHFFFAOYSA-N
XLogP5.46
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.20
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[2-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 5474227
2-(4-chlorophenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 93224601
N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide
CID 171980633
N,N'-bis[(4-chlorophenyl)methylideneamino]nonanediamide
CID 3703961
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 7428714
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]butanamide
CID 19208201
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133170937
ethyl N-[(Z)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 5399198
ethyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 6861622
2-[(2-chlorophenyl)methylsulfanyl]-N-[(3,4-dichlorophenyl)methylideneamino]acetamide
CID 2247274
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]pentanamide
CID 110506895
N-[(4-chlorophenyl)methylideneamino]hexanamide
CID 4197078

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide?
The IUPAC name of N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide (CID 4104627) is N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide.
What is the SMILES notation for N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide?
The canonical SMILES for N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide is O=C(CCCCC(=O)NN=Cc1ccc(Cl)c(Cl)c1)NN=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide?
The InChIKey is DSMQPIKPFWIMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl4N4O2/c21-15-7-5-13(9-17(15)23)11-25-27-19(29)3-1-2-4-20(30)28-26-12-14-6-8-16(22)18(24)10-14/h5-12H,1-4H2,(H,27,29)(H,28,30).
What are the key properties of N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide?
N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide has a molecular weight of 488.20 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide is sourced from PubChem (CID 4104627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).