N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide

C14H22N2O2 — CID 141008417

IUPACN'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide
SMILESCC1=CC=CC(C)(NC(=O)CCCCC(N)=O)C1
InChIInChI=1S/C14H22N2O2/c1-11-6-5-9-14(2,10-11)16-13(18)8-4-3-7-12(15)17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyQKJPUXOETQRGJH-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.81
Rot. Bonds6

About N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide

N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide (PubChem CID 141008417) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide.

Molecular Properties

Compound NameN'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide
PubChem CID141008417
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC NameN'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide
SMILESCC1=CC=CC(C)(NC(=O)CCCCC(N)=O)C1
InChIInChI=1S/C14H22N2O2/c1-11-6-5-9-14(2,10-11)16-13(18)8-4-3-7-12(15)17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyQKJPUXOETQRGJH-UHFFFAOYSA-N
XLogP1.81
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.81
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

ethane;N'-hydroxyoctanediamide
CID 144754010
1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol
CID 174615430
cyclohexane;hexanediamide
CID 22340258
(5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea
CID 151549279
N'-ethyldodecanediamide
CID 175230920
N'-ethylnonanediamide
CID 18377762
hexanediamide;hydrazine
CID 160978463
docosanediamide;hexacosanediamide
CID 129179979
nonatetracontanediamide
CID 162734608
dodecanediamide;nonanediamide
CID 175017820
pentadecanediamide
CID 87429217
hexanediamide;hydrazine
CID 160854105

Frequently Asked Questions

What is the IUPAC name of N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide?
The IUPAC name of N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide (CID 141008417) is N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide.
What is the SMILES notation for N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide?
The canonical SMILES for N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide is CC1=CC=CC(C)(NC(=O)CCCCC(N)=O)C1.
What is the InChIKey of N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide?
The InChIKey is QKJPUXOETQRGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11-6-5-9-14(2,10-11)16-13(18)8-4-3-7-12(15)17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide?
N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide has a molecular weight of 250.34 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide is sourced from PubChem (CID 141008417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).