N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide

C13H17N3O — CID 142185222

IUPACN-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide
SMILESCC(=O)/N=C(\C)N1CCC(c2ccncc2)C1
InChIInChI=1S/C13H17N3O/c1-10(15-11(2)17)16-8-5-13(9-16)12-3-6-14-7-4-12/h3-4,6-7,13H,5,8-9H2,1-2H3/b15-10+
InChIKeyQXYHMVYLHLZSOB-XNTDXEJSSA-N
MW231.30 g/mol
LogP1.84
Rot. Bonds1

About N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide

N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide (PubChem CID 142185222) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide.

Molecular Properties

Compound NameN-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide
PubChem CID142185222
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide
SMILESCC(=O)/N=C(\C)N1CCC(c2ccncc2)C1
InChIInChI=1S/C13H17N3O/c1-10(15-11(2)17)16-8-5-13(9-16)12-3-6-14-7-4-12/h3-4,6-7,13H,5,8-9H2,1-2H3/b15-10+
InChIKeyQXYHMVYLHLZSOB-XNTDXEJSSA-N
XLogP1.84
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
3-(4-methoxyphenyl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 51104059
1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone
CID 165420780
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
2-cyclohexyl-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 22585642
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one
CID 138666225
(5-hydroxy-5-azaspiro[2.5]octan-6-yl)-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 141111283
[1-(oxolane-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 91838125
[5-(4-methylphenyl)-1,2-oxazol-4-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24809686
(3-pyridin-4-ylpyrrolidin-1-yl)-λ2-stannane
CID 174702002
2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 124750043
4-pyridin-4-ylpiperidine-1-carbothioamide
CID 154522101

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide?
The IUPAC name of N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide (CID 142185222) is N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide.
What is the SMILES notation for N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide?
The canonical SMILES for N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide is CC(=O)/N=C(\C)N1CCC(c2ccncc2)C1.
What is the InChIKey of N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide?
The InChIKey is QXYHMVYLHLZSOB-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10(15-11(2)17)16-8-5-13(9-16)12-3-6-14-7-4-12/h3-4,6-7,13H,5,8-9H2,1-2H3/b15-10+.
What are the key properties of N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide?
N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide has a molecular weight of 231.30 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide is sourced from PubChem (CID 142185222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).