(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane

C18H26N2O — CID 142516094

IUPAC(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane
SMILESCC.CCC#Cc1ccc(C(=O)N2CCC(N)CC2)cc1
InChIInChI=1S/C16H20N2O.C2H6/c1-2-3-4-13-5-7-14(8-6-13)16(19)18-11-9-15(17)10-12-18;1-2/h5-8,15H,2,9-12,17H2,1H3;1-2H3
InChIKeyQJMJXVSEGOXYTR-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.04
Rot. Bonds1

About (4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane

(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane (PubChem CID 142516094) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane
PubChem CID142516094
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane
SMILESCC.CCC#Cc1ccc(C(=O)N2CCC(N)CC2)cc1
InChIInChI=1S/C16H20N2O.C2H6/c1-2-3-4-13-5-7-14(8-6-13)16(19)18-11-9-15(17)10-12-18;1-2/h5-8,15H,2,9-12,17H2,1H3;1-2H3
InChIKeyQJMJXVSEGOXYTR-UHFFFAOYSA-N
XLogP3.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.04
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-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 60817460
4-(4-aminopiperidine-1-carbonyl)benzoic acid;hydrochloride
CID 178200611
[4-(3-hydroxyprop-1-ynyl)phenyl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63978268
[4-(3-cyclopentylprop-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338966
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
(4-aminopiperidin-1-yl)-(4-iodophenyl)methanone
CID 43556171
(4-aminopiperidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 18071748
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964038
[4-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799384
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283
4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile
CID 51082940
(4-aminopiperidin-1-yl)-[4-(cyclohexylmethoxy)phenyl]methanone
CID 119376325

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane?
The IUPAC name of (4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane (CID 142516094) is (4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane.
What is the SMILES notation for (4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane?
The canonical SMILES for (4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane is CC.CCC#Cc1ccc(C(=O)N2CCC(N)CC2)cc1.
What is the InChIKey of (4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane?
The InChIKey is QJMJXVSEGOXYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O.C2H6/c1-2-3-4-13-5-7-14(8-6-13)16(19)18-11-9-15(17)10-12-18;1-2/h5-8,15H,2,9-12,17H2,1H3;1-2H3.
What are the key properties of (4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane?
(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane has a molecular weight of 286.42 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane is sourced from PubChem (CID 142516094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).