11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene

C20H33N — CID 57061422

IUPAC11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene
SMILESCCCCC1/C=N\C(C2CCCC2)CC=CCCC=CC1
InChIInChI=1S/C20H33N/c1-2-3-12-18-13-8-6-4-5-7-9-16-20(21-17-18)19-14-10-11-15-19/h6-9,17-20H,2-5,10-16H2,1H3/b8-6?,9-7?,21-17-
InChIKeyCMRDPWIOEZHJIO-OBRHMSDMSA-N
MW287.49 g/mol
LogP6.11
Rot. Bonds4

About 11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene

11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene (PubChem CID 57061422) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is 11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene
PubChem CID57061422
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene
SMILESCCCCC1/C=N\C(C2CCCC2)CC=CCCC=CC1
InChIInChI=1S/C20H33N/c1-2-3-12-18-13-8-6-4-5-7-9-16-20(21-17-18)19-14-10-11-15-19/h6-9,17-20H,2-5,10-16H2,1H3/b8-6?,9-7?,21-17-
InChIKeyCMRDPWIOEZHJIO-OBRHMSDMSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene?
The IUPAC name of 11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene (CID 57061422) is 11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for 11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for 11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene is CCCCC1/C=N\C(C2CCCC2)CC=CCCC=CC1.
What is the InChIKey of 11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene?
The InChIKey is CMRDPWIOEZHJIO-OBRHMSDMSA-N. The full InChI is InChI=1S/C20H33N/c1-2-3-12-18-13-8-6-4-5-7-9-16-20(21-17-18)19-14-10-11-15-19/h6-9,17-20H,2-5,10-16H2,1H3/b8-6?,9-7?,21-17-.
What are the key properties of 11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene?
11-butyl-2-cyclopentyl-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 11-butyl-2-cyclopentyl-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 57061422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).