1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide

C17H32N2O — CID 122534217

IUPAC1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide
SMILESC=C1CC(C(=O)NCCCCC)CN1CCCCCC
InChIInChI=1S/C17H32N2O/c1-4-6-8-10-12-19-14-16(13-15(19)3)17(20)18-11-9-7-5-2/h16H,3-14H2,1-2H3,(H,18,20)
InChIKeyCNLFJWQNEJXPLR-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.71
Rot. Bonds10

About 1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide

1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide (PubChem CID 122534217) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide
PubChem CID122534217
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide
SMILESC=C1CC(C(=O)NCCCCC)CN1CCCCCC
InChIInChI=1S/C17H32N2O/c1-4-6-8-10-12-19-14-16(13-15(19)3)17(20)18-11-9-7-5-2/h16H,3-14H2,1-2H3,(H,18,20)
InChIKeyCNLFJWQNEJXPLR-UHFFFAOYSA-N
XLogP3.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
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 1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide?
The IUPAC name of 1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide (CID 122534217) is 1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide is C=C1CC(C(=O)NCCCCC)CN1CCCCCC.
What is the InChIKey of 1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide?
The InChIKey is CNLFJWQNEJXPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-4-6-8-10-12-19-14-16(13-15(19)3)17(20)18-11-9-7-5-2/h16H,3-14H2,1-2H3,(H,18,20).
What are the key properties of 1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide?
1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide has a molecular weight of 280.46 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide is sourced from PubChem (CID 122534217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).