[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone

C16H19ClN2O — CID 81295346

IUPAC[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(C#CCN)c(Cl)c2)C1
InChIInChI=1S/C16H19ClN2O/c1-12-4-3-9-19(11-12)16(20)14-7-6-13(5-2-8-18)15(17)10-14/h6-7,10,12H,3-4,8-9,11,18H2,1H3
InChIKeyWETTUVIJYZXSFG-UHFFFAOYSA-N
MW290.79 g/mol
LogP2.52
Rot. Bonds1

About [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone

[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 81295346) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID81295346
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(C#CCN)c(Cl)c2)C1
InChIInChI=1S/C16H19ClN2O/c1-12-4-3-9-19(11-12)16(20)14-7-6-13(5-2-8-18)15(17)10-14/h6-7,10,12H,3-4,8-9,11,18H2,1H3
InChIKeyWETTUVIJYZXSFG-UHFFFAOYSA-N
XLogP2.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 81295681
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964026
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]methanone
CID 115561147
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone
CID 81294355
(3-chloro-4-hydroxyphenyl)-(3-methylpiperidin-1-yl)methanone
CID 18105294
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone
CID 81307700
[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 81476762
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone
CID 81459935
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 82750737
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 65311065
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 81111985
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81290747

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone (CID 81295346) is [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2ccc(C#CCN)c(Cl)c2)C1.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is WETTUVIJYZXSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-12-4-3-9-19(11-12)16(20)14-7-6-13(5-2-8-18)15(17)10-14/h6-7,10,12H,3-4,8-9,11,18H2,1H3.
What are the key properties of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone?
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 290.79 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 81295346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).