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

C17H21ClN2O — CID 81294355

IUPAC[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2ccc(C#CCN)c(Cl)c2)CC1
InChIInChI=1S/C17H21ClN2O/c1-2-13-7-10-20(11-8-13)17(21)15-6-5-14(4-3-9-19)16(18)12-15/h5-6,12-13H,2,7-11,19H2,1H3
InChIKeyBSNIQTBWADFXMJ-UHFFFAOYSA-N
MW304.82 g/mol
LogP2.91
Rot. Bonds2

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

[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone (PubChem CID 81294355) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone
PubChem CID81294355
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2ccc(C#CCN)c(Cl)c2)CC1
InChIInChI=1S/C17H21ClN2O/c1-2-13-7-10-20(11-8-13)17(21)15-6-5-14(4-3-9-19)16(18)12-15/h5-6,12-13H,2,7-11,19H2,1H3
InChIKeyBSNIQTBWADFXMJ-UHFFFAOYSA-N
XLogP2.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.91
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-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964026
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone
CID 81295346
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]-(3-hydroxypiperidin-1-yl)methanone
CID 81295681
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethylpiperidin-1-yl)methanone
CID 79683936
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81476455
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone
CID 81307700
4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide
CID 81294754
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone
CID 81459935

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone (CID 81294355) is [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone is CCC1CCN(C(=O)c2ccc(C#CCN)c(Cl)c2)CC1.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone?
The InChIKey is BSNIQTBWADFXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-2-13-7-10-20(11-8-13)17(21)15-6-5-14(4-3-9-19)16(18)12-15/h5-6,12-13H,2,7-11,19H2,1H3.
What are the key properties of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone?
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone has a molecular weight of 304.82 g/mol, XLogP of 2.91, 2 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]-(4-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 81294355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).