4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide

C12H20N2O — CID 70333650

IUPAC4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide
SMILESCC1=CC(NCCCC(N)=O)=CC(C)C1
InChIInChI=1S/C12H20N2O/c1-9-6-10(2)8-11(7-9)14-5-3-4-12(13)15/h7-9,14H,3-6H2,1-2H3,(H2,13,15)
InChIKeyBAZIVRZJXGMVEN-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.71
Rot. Bonds5

About 4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide

4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide (PubChem CID 70333650) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide.

Molecular Properties

Compound Name4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide
PubChem CID70333650
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide
SMILESCC1=CC(NCCCC(N)=O)=CC(C)C1
InChIInChI=1S/C12H20N2O/c1-9-6-10(2)8-11(7-9)14-5-3-4-12(13)15/h7-9,14H,3-6H2,1-2H3,(H2,13,15)
InChIKeyBAZIVRZJXGMVEN-UHFFFAOYSA-N
XLogP1.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide?
The IUPAC name of 4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide (CID 70333650) is 4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide.
What is the SMILES notation for 4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide?
The canonical SMILES for 4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide is CC1=CC(NCCCC(N)=O)=CC(C)C1.
What is the InChIKey of 4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide?
The InChIKey is BAZIVRZJXGMVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-9-6-10(2)8-11(7-9)14-5-3-4-12(13)15/h7-9,14H,3-6H2,1-2H3,(H2,13,15).
What are the key properties of 4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide?
4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide has a molecular weight of 208.30 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylcyclohexa-1,5-dien-1-yl)amino]butanamide is sourced from PubChem (CID 70333650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).