1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide

C16H22N2O2 — CID 143602950

IUPAC1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)CCC1C(=O)NCC1=C(C)C=CCC=C1
InChIInChI=1S/C16H22N2O2/c1-3-18-14(9-10-15(18)19)16(20)17-11-13-8-6-4-5-7-12(13)2/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,20)
InChIKeyYBRARIAZCANHIB-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.95
Rot. Bonds4

About 1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide

1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 143602950) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID143602950
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)CCC1C(=O)NCC1=C(C)C=CCC=C1
InChIInChI=1S/C16H22N2O2/c1-3-18-14(9-10-15(18)19)16(20)17-11-13-8-6-4-5-7-12(13)2/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,20)
InChIKeyYBRARIAZCANHIB-UHFFFAOYSA-N
XLogP1.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide (CID 143602950) is 1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide is CCN1C(=O)CCC1C(=O)NCC1=C(C)C=CCC=C1.
What is the InChIKey of 1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is YBRARIAZCANHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-18-14(9-10-15(18)19)16(20)17-11-13-8-6-4-5-7-12(13)2/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,20).
What are the key properties of 1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide?
1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(2-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 143602950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).