N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide

C26H36N2O4 — CID 17074524

IUPACN,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
SMILESCC(C)COc1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1OCC(C)C
InChIInChI=1S/C26H36N2O4/c1-19(2)17-31-23-13-7-5-11-21(23)27-25(29)15-9-10-16-26(30)28-22-12-6-8-14-24(22)32-18-20(3)4/h5-8,11-14,19-20H,9-10,15-18H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyKDLGLMBNGDSBIB-UHFFFAOYSA-N
MW440.58 g/mol
LogP5.89
Rot. Bonds13

About N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide

N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide (PubChem CID 17074524) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
PubChem CID17074524
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC NameN,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
SMILESCC(C)COc1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1OCC(C)C
InChIInChI=1S/C26H36N2O4/c1-19(2)17-31-23-13-7-5-11-21(23)27-25(29)15-9-10-16-26(30)28-22-12-6-8-14-24(22)32-18-20(3)4/h5-8,11-14,19-20H,9-10,15-18H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyKDLGLMBNGDSBIB-UHFFFAOYSA-N
XLogP5.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.89
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,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
CID 17074526
4-hydroxy-N-[2-(2-methylpropoxy)phenyl]butanamide
CID 79203312
4-(methylamino)-N-[2-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119714822
3-(2-chlorophenyl)-N-[2-(2-methylpropoxy)phenyl]propanamide
CID 17179049
2-(2-methoxyanilino)-N-[2-(2-methylpropoxy)phenyl]acetamide
CID 54817214
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317
(2S)-2-amino-N-[2-(2-methylpropoxy)phenyl]propanamide
CID 93360503
N-[2-(2,2-difluoroethoxy)phenyl]-4-(methylamino)butanamide
CID 119814465
7-amino-N-[2-(2,2-difluoroethoxy)phenyl]heptanamide
CID 119814461
2-(2-aminoethoxy)-N-[2-(2-methylpropoxy)phenyl]acetamide
CID 79474018
2-(3-methoxypropylamino)-N-[2-(2-methylpropoxy)phenyl]acetamide
CID 54829121
N-(2-ethoxyphenyl)octanamide
CID 4158866

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide?
The IUPAC name of N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide (CID 17074524) is N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide.
What is the SMILES notation for N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide?
The canonical SMILES for N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide is CC(C)COc1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1OCC(C)C.
What is the InChIKey of N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide?
The InChIKey is KDLGLMBNGDSBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-19(2)17-31-23-13-7-5-11-21(23)27-25(29)15-9-10-16-26(30)28-22-12-6-8-14-24(22)32-18-20(3)4/h5-8,11-14,19-20H,9-10,15-18H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide?
N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide has a molecular weight of 440.58 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide is sourced from PubChem (CID 17074524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).