1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide

C18H30N2O — CID 70297729

IUPAC1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide
SMILESCCCCCNC(=O)C1CCCN1CC1=CC=CC(C)C1
InChIInChI=1S/C18H30N2O/c1-3-4-5-11-19-18(21)17-10-7-12-20(17)14-16-9-6-8-15(2)13-16/h6,8-9,15,17H,3-5,7,10-14H2,1-2H3,(H,19,21)
InChIKeyNELNZIBHMXOSIY-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.28
Rot. Bonds7

About 1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide

1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide (PubChem CID 70297729) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide
PubChem CID70297729
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide
SMILESCCCCCNC(=O)C1CCCN1CC1=CC=CC(C)C1
InChIInChI=1S/C18H30N2O/c1-3-4-5-11-19-18(21)17-10-7-12-20(17)14-16-9-6-8-15(2)13-16/h6,8-9,15,17H,3-5,7,10-14H2,1-2H3,(H,19,21)
InChIKeyNELNZIBHMXOSIY-UHFFFAOYSA-N
XLogP3.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.28
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-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide (CID 70297729) is 1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide is CCCCCNC(=O)C1CCCN1CC1=CC=CC(C)C1.
What is the InChIKey of 1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide?
The InChIKey is NELNZIBHMXOSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-3-4-5-11-19-18(21)17-10-7-12-20(17)14-16-9-6-8-15(2)13-16/h6,8-9,15,17H,3-5,7,10-14H2,1-2H3,(H,19,21).
What are the key properties of 1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide?
1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide has a molecular weight of 290.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70297729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).