4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one

C14H17N3O — CID 54969065

IUPAC4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one
SMILESNCC#Cc1ccc(CN2CCNC(=O)C2)cc1
InChIInChI=1S/C14H17N3O/c15-7-1-2-12-3-5-13(6-4-12)10-17-9-8-16-14(18)11-17/h3-6H,7-11,15H2,(H,16,18)
InChIKeyIVQVZTUHOUGNLP-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.07
Rot. Bonds2

About 4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one

4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one (PubChem CID 54969065) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one
PubChem CID54969065
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one
SMILESNCC#Cc1ccc(CN2CCNC(=O)C2)cc1
InChIInChI=1S/C14H17N3O/c15-7-1-2-12-3-5-13(6-4-12)10-17-9-8-16-14(18)11-17/h3-6H,7-11,15H2,(H,16,18)
InChIKeyIVQVZTUHOUGNLP-UHFFFAOYSA-N
XLogP-0.07
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one
CID 79706351
1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one
CID 63003451
4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
CID 65361416
1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one
CID 55136042
3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 79184556
4-(1H-pyrrol-3-ylmethyl)piperazin-2-one
CID 126997870
4-(aminomethyl)piperazin-2-one
CID 170083985
3-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 62091793
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 62942831
4-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazine-2,6-dione
CID 66084823
1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one
CID 63003452
3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
CID 102665268

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one (CID 54969065) is 4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one is NCC#Cc1ccc(CN2CCNC(=O)C2)cc1.
What is the InChIKey of 4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one?
The InChIKey is IVQVZTUHOUGNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c15-7-1-2-12-3-5-13(6-4-12)10-17-9-8-16-14(18)11-17/h3-6H,7-11,15H2,(H,16,18).
What are the key properties of 4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one?
4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one has a molecular weight of 243.31 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 54969065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).