N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide

C20H22Cl2N2O4 — CID 4945268

IUPACN,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
SMILESCOc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl
InChIInChI=1S/C20H22Cl2N2O4/c1-27-17-9-7-13(11-15(17)21)23-19(25)5-3-4-6-20(26)24-14-8-10-18(28-2)16(22)12-14/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyMPIOITZHRPTXGR-UHFFFAOYSA-N
MW425.31 g/mol
LogP5.15
Rot. Bonds9

About N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide

N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide (PubChem CID 4945268) has the molecular formula C20H22Cl2N2O4 and a molecular weight of 425.31 g/mol. Its IUPAC name is N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide.

Molecular Properties

Compound NameN,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
PubChem CID4945268
Molecular FormulaC20H22Cl2N2O4
Molecular Weight425.31 g/mol
Exact Mass424.10
IUPAC NameN,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
SMILESCOc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl
InChIInChI=1S/C20H22Cl2N2O4/c1-27-17-9-7-13(11-15(17)21)23-19(25)5-3-4-6-20(26)24-14-8-10-18(28-2)16(22)12-14/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyMPIOITZHRPTXGR-UHFFFAOYSA-N
XLogP5.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.31
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
N-(4-chloro-3-methoxyphenyl)-5-hydroxypentanamide
CID 107623363
N-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylanilino)propanamide
CID 109035530
N-(3-chloro-4-methoxyphenyl)-3-(3-chloro-4-methylanilino)propanamide
CID 109038668
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide
CID 4958993
N-(3-chloro-4-methoxyphenyl)-3-(dimethylsulfamoyl)propanamide
CID 110343385
N-(3-chloro-4-methoxyphenyl)-2-cyanoacetamide
CID 3854691
N-(3-chloro-4-ethoxyphenyl)-5-hydroxypentanamide
CID 79199515
4-(2,4-dichlorophenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 2282471
N-(3-chloro-4-methoxyphenyl)-3-(4-propan-2-ylanilino)propanamide
CID 109036911
3-(2-chloroanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109037877
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109008835

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide?
The IUPAC name of N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide (CID 4945268) is N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide.
What is the SMILES notation for N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide?
The canonical SMILES for N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide is COc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl.
What is the InChIKey of N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide?
The InChIKey is MPIOITZHRPTXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4/c1-27-17-9-7-13(11-15(17)21)23-19(25)5-3-4-6-20(26)24-14-8-10-18(28-2)16(22)12-14/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide?
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide has a molecular weight of 425.31 g/mol, XLogP of 5.15, 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-chloro-4-methoxyphenyl)hexanediamide is sourced from PubChem (CID 4945268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).