3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide

C16H22N4O — CID 83016925

IUPAC3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide
SMILESCc1c(C#CCN)cccc1C(=O)NN1CCN(C)CC1
InChIInChI=1S/C16H22N4O/c1-13-14(6-4-8-17)5-3-7-15(13)16(21)18-20-11-9-19(2)10-12-20/h3,5,7H,8-12,17H2,1-2H3,(H,18,21)
InChIKeyKZAGEMJZANAFLT-UHFFFAOYSA-N
MW286.38 g/mol
LogP0.20
Rot. Bonds2

About 3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide

3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide (PubChem CID 83016925) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide
PubChem CID83016925
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide
SMILESCc1c(C#CCN)cccc1C(=O)NN1CCN(C)CC1
InChIInChI=1S/C16H22N4O/c1-13-14(6-4-8-17)5-3-7-15(13)16(21)18-20-11-9-19(2)10-12-20/h3,5,7H,8-12,17H2,1-2H3,(H,18,21)
InChIKeyKZAGEMJZANAFLT-UHFFFAOYSA-N
XLogP0.20
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide (CID 83016925) is 3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide is Cc1c(C#CCN)cccc1C(=O)NN1CCN(C)CC1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is KZAGEMJZANAFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-13-14(6-4-8-17)5-3-7-15(13)16(21)18-20-11-9-19(2)10-12-20/h3,5,7H,8-12,17H2,1-2H3,(H,18,21).
What are the key properties of 3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide?
3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 286.38 g/mol, XLogP of 0.20, 2 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)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 83016925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).