N,N'-bis(3-chloro-2-methylphenyl)hexanediamide

C20H22Cl2N2O2 — CID 4050802

IUPACN,N'-bis(3-chloro-2-methylphenyl)hexanediamide
SMILESCc1c(Cl)cccc1NC(=O)CCCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H22Cl2N2O2/c1-13-15(21)7-5-9-17(13)23-19(25)11-3-4-12-20(26)24-18-10-6-8-16(22)14(18)2/h5-10H,3-4,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyGROAXFNJDXAKDX-UHFFFAOYSA-N
MW393.31 g/mol
LogP5.75
Rot. Bonds7

About N,N'-bis(3-chloro-2-methylphenyl)hexanediamide

N,N'-bis(3-chloro-2-methylphenyl)hexanediamide (PubChem CID 4050802) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is N,N'-bis(3-chloro-2-methylphenyl)hexanediamide.

Molecular Properties

Compound NameN,N'-bis(3-chloro-2-methylphenyl)hexanediamide
PubChem CID4050802
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC NameN,N'-bis(3-chloro-2-methylphenyl)hexanediamide
SMILESCc1c(Cl)cccc1NC(=O)CCCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H22Cl2N2O2/c1-13-15(21)7-5-9-17(13)23-19(25)11-3-4-12-20(26)24-18-10-6-8-16(22)14(18)2/h5-10H,3-4,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyGROAXFNJDXAKDX-UHFFFAOYSA-N
XLogP5.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
CID 43529460
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
6-amino-N-(3-chloro-2-methylphenyl)hexanamide
CID 24711595
N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54791904
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
7-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]heptanamide
CID 119762063
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N-(3-chloro-2-methylphenyl)-4-(2,3-dimethylphenoxy)butanamide
CID 19190988
N-(3-chloro-2-methylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108955128
N-(3-chloro-2-methylphenyl)-3-(pentylamino)propanamide
CID 109032256
4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide
CID 18292221

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-chloro-2-methylphenyl)hexanediamide?
The IUPAC name of N,N'-bis(3-chloro-2-methylphenyl)hexanediamide (CID 4050802) is N,N'-bis(3-chloro-2-methylphenyl)hexanediamide.
What is the SMILES notation for N,N'-bis(3-chloro-2-methylphenyl)hexanediamide?
The canonical SMILES for N,N'-bis(3-chloro-2-methylphenyl)hexanediamide is Cc1c(Cl)cccc1NC(=O)CCCCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N,N'-bis(3-chloro-2-methylphenyl)hexanediamide?
The InChIKey is GROAXFNJDXAKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c1-13-15(21)7-5-9-17(13)23-19(25)11-3-4-12-20(26)24-18-10-6-8-16(22)14(18)2/h5-10H,3-4,11-12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N,N'-bis(3-chloro-2-methylphenyl)hexanediamide?
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide has a molecular weight of 393.31 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-chloro-2-methylphenyl)hexanediamide is sourced from PubChem (CID 4050802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).