N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide

C15H21NO — CID 89297560

IUPACN-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide
SMILESCC1=CCC(CCCNC(=O)C2=CCC2)C=C1
InChIInChI=1S/C15H21NO/c1-12-7-9-13(10-8-12)4-3-11-16-15(17)14-5-2-6-14/h5,7-9,13H,2-4,6,10-11H2,1H3,(H,16,17)
InChIKeyJLKFSHLBLXLOLJ-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.13
Rot. Bonds5

About N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide

N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide (PubChem CID 89297560) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide
PubChem CID89297560
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC NameN-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide
SMILESCC1=CCC(CCCNC(=O)C2=CCC2)C=C1
InChIInChI=1S/C15H21NO/c1-12-7-9-13(10-8-12)4-3-11-16-15(17)14-5-2-6-14/h5,7-9,13H,2-4,6,10-11H2,1H3,(H,16,17)
InChIKeyJLKFSHLBLXLOLJ-UHFFFAOYSA-N
XLogP3.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide?
The IUPAC name of N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide (CID 89297560) is N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide.
What is the SMILES notation for N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide?
The canonical SMILES for N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide is CC1=CCC(CCCNC(=O)C2=CCC2)C=C1.
What is the InChIKey of N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide?
The InChIKey is JLKFSHLBLXLOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-12-7-9-13(10-8-12)4-3-11-16-15(17)14-5-2-6-14/h5,7-9,13H,2-4,6,10-11H2,1H3,(H,16,17).
What are the key properties of N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide?
N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide has a molecular weight of 231.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]cyclobutene-1-carboxamide is sourced from PubChem (CID 89297560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).