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

C16H19ClN2O2 — CID 102964026

IUPAC[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(C#CCN)c(Cl)c2)CC1O
InChIInChI=1S/C16H19ClN2O2/c1-11-6-8-19(10-15(11)20)16(21)13-5-4-12(3-2-7-18)14(17)9-13/h4-5,9,11,15,20H,6-8,10,18H2,1H3
InChIKeyXDXMTSUIPBLQAZ-UHFFFAOYSA-N
MW306.79 g/mol
LogP1.49
Rot. Bonds1

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

[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 102964026) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID102964026
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(C#CCN)c(Cl)c2)CC1O
InChIInChI=1S/C16H19ClN2O2/c1-11-6-8-19(10-15(11)20)16(21)13-5-4-12(3-2-7-18)14(17)9-13/h4-5,9,11,15,20H,6-8,10,18H2,1H3
InChIKeyXDXMTSUIPBLQAZ-UHFFFAOYSA-N
XLogP1.49
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.49
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-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone
CID 81295346
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 81295681
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone
CID 81294355
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964038
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]methanone
CID 115561147
(4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102954869
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
(4-amino-3,5-dichlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901173
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81476455
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone
CID 81307700
(4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone
CID 114680672
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537069

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone (CID 102964026) is [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(C#CCN)c(Cl)c2)CC1O.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is XDXMTSUIPBLQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-11-6-8-19(10-15(11)20)16(21)13-5-4-12(3-2-7-18)14(17)9-13/h4-5,9,11,15,20H,6-8,10,18H2,1H3.
What are the key properties of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 306.79 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 102964026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).