N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide

C16H22N2O2 — CID 146357931

IUPACN-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide
SMILESCCC1=CCC=C(CNC(=O)C2CCCN2C=O)C=C1
InChIInChI=1S/C16H22N2O2/c1-2-13-5-3-6-14(9-8-13)11-17-16(20)15-7-4-10-18(15)12-19/h5-6,8-9,12,15H,2-4,7,10-11H2,1H3,(H,17,20)
InChIKeyVYDLICCQUMEWTB-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.95
Rot. Bonds5

About N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide

N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide (PubChem CID 146357931) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide
PubChem CID146357931
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide
SMILESCCC1=CCC=C(CNC(=O)C2CCCN2C=O)C=C1
InChIInChI=1S/C16H22N2O2/c1-2-13-5-3-6-14(9-8-13)11-17-16(20)15-7-4-10-18(15)12-19/h5-6,8-9,12,15H,2-4,7,10-11H2,1H3,(H,17,20)
InChIKeyVYDLICCQUMEWTB-UHFFFAOYSA-N
XLogP1.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide?
The IUPAC name of N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide (CID 146357931) is N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide is CCC1=CCC=C(CNC(=O)C2CCCN2C=O)C=C1.
What is the InChIKey of N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide?
The InChIKey is VYDLICCQUMEWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-13-5-3-6-14(9-8-13)11-17-16(20)15-7-4-10-18(15)12-19/h5-6,8-9,12,15H,2-4,7,10-11H2,1H3,(H,17,20).
What are the key properties of N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide?
N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide is sourced from PubChem (CID 146357931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).