3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide

C16H21N3O2 — CID 83015977

IUPAC3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide
SMILESCOc1ccc(C(=O)NN2CCCCC2)cc1C#CCN
InChIInChI=1S/C16H21N3O2/c1-21-15-8-7-14(12-13(15)6-5-9-17)16(20)18-19-10-3-2-4-11-19/h7-8,12H,2-4,9-11,17H2,1H3,(H,18,20)
InChIKeyLFAPWYLEDRBJBI-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.14
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide

3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide (PubChem CID 83015977) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide
PubChem CID83015977
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide
SMILESCOc1ccc(C(=O)NN2CCCCC2)cc1C#CCN
InChIInChI=1S/C16H21N3O2/c1-21-15-8-7-14(12-13(15)6-5-9-17)16(20)18-19-10-3-2-4-11-19/h7-8,12H,2-4,9-11,17H2,1H3,(H,18,20)
InChIKeyLFAPWYLEDRBJBI-UHFFFAOYSA-N
XLogP1.14
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide
CID 83023217
4-(3-aminoprop-1-ynyl)-N-piperidin-1-ylbenzamide
CID 83022536
3-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-methoxybenzamide
CID 61168070
3-(3-aminoprop-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide
CID 83023741
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(3-methylcyclopentyl)benzamide
CID 114550720
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244337
2-(3-aminoprop-1-ynyl)-5-fluoro-N-piperidin-1-ylbenzamide
CID 83022965
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428154
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide
CID 63699329
[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 61033948
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61034206

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide (CID 83015977) is 3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide is COc1ccc(C(=O)NN2CCCCC2)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide?
The InChIKey is LFAPWYLEDRBJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-21-15-8-7-14(12-13(15)6-5-9-17)16(20)18-19-10-3-2-4-11-19/h7-8,12H,2-4,9-11,17H2,1H3,(H,18,20).
What are the key properties of 3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide?
3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide has a molecular weight of 287.36 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide is sourced from PubChem (CID 83015977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).