2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene

C20H33N — CID 70597074

IUPAC2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene
SMILESCCCCC1CCC(C2CC=CCCC=CCC/C=N/2)C1
InChIInChI=1S/C20H33N/c1-2-3-12-18-14-15-19(17-18)20-13-10-8-6-4-5-7-9-11-16-21-20/h5,7-8,10,16,18-20H,2-4,6,9,11-15,17H2,1H3/b7-5?,10-8?,21-16+
InChIKeyQMJSGMIQXXHNIU-JDWUXOMZSA-N
MW287.49 g/mol
LogP6.11
Rot. Bonds4

About 2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene

2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene (PubChem CID 70597074) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is 2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene
PubChem CID70597074
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene
SMILESCCCCC1CCC(C2CC=CCCC=CCC/C=N/2)C1
InChIInChI=1S/C20H33N/c1-2-3-12-18-14-15-19(17-18)20-13-10-8-6-4-5-7-9-11-16-21-20/h5,7-8,10,16,18-20H,2-4,6,9,11-15,17H2,1H3/b7-5?,10-8?,21-16+
InChIKeyQMJSGMIQXXHNIU-JDWUXOMZSA-N
XLogP6.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole
CID 162967188
(4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole
CID 163028765
3,4-Dihydro-5-methyl-4-[(7Z)-pentadecenyl]-2H-pyrrole
CID 5369018
3,5-Dibutyl-2-pentyl-2,3-dihydropyridine
CID 85526515
(4Z,8Z)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene
CID 20436107
(4Z,8Z)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene
CID 20436140
(4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene
CID 22811540
(4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene
CID 22811544
11-Methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene
CID 53803190
3-Ethyl-3-n-butyl-12-(3-heptyl)-1-aza-1,5,9-cyclododecatriene
CID 54478278
2,11-Di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene
CID 56981493
2-Cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene
CID 56991544

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene?
The IUPAC name of 2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene (CID 70597074) is 2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for 2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for 2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene is CCCCC1CCC(C2CC=CCCC=CCC/C=N/2)C1.
What is the InChIKey of 2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene?
The InChIKey is QMJSGMIQXXHNIU-JDWUXOMZSA-N. The full InChI is InChI=1S/C20H33N/c1-2-3-12-18-14-15-19(17-18)20-13-10-8-6-4-5-7-9-11-16-21-20/h5,7-8,10,16,18-20H,2-4,6,9,11-15,17H2,1H3/b7-5?,10-8?,21-16+.
What are the key properties of 2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene?
2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene has a molecular weight of 287.49 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylcyclopentyl)-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 70597074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).