N-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide

C14H21N3O — CID 50977663

IUPACN-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1=CCCN(CCn2cccc2)C1
InChIInChI=1S/C14H21N3O/c1-13(18)15-11-14-5-4-8-17(12-14)10-9-16-6-2-3-7-16/h2-3,5-7H,4,8-12H2,1H3,(H,15,18)
InChIKeyHKUBOYQGUHTYIL-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.26
Rot. Bonds5

About N-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide

N-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide (PubChem CID 50977663) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide
PubChem CID50977663
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1=CCCN(CCn2cccc2)C1
InChIInChI=1S/C14H21N3O/c1-13(18)15-11-14-5-4-8-17(12-14)10-9-16-6-2-3-7-16/h2-3,5-7H,4,8-12H2,1H3,(H,15,18)
InChIKeyHKUBOYQGUHTYIL-UHFFFAOYSA-N
XLogP1.26
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
The IUPAC name of N-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide (CID 50977663) is N-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide is CC(=O)NCC1=CCCN(CCn2cccc2)C1.
What is the InChIKey of N-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
The InChIKey is HKUBOYQGUHTYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-13(18)15-11-14-5-4-8-17(12-14)10-9-16-6-2-3-7-16/h2-3,5-7H,4,8-12H2,1H3,(H,15,18).
What are the key properties of N-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
N-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide has a molecular weight of 247.34 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-pyrrol-1-ylethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide is sourced from PubChem (CID 50977663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).