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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Related Compounds

N-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
CID 1245378
N'-(2-methylbenzoyl)-2-oxo-2-(1-piperidinyl)acetohydrazide
CID 3120164
3-N-hydroxy-1-N-(4-methylpiperazin-1-yl)benzene-1,3-dicarboxamide
CID 164609492
N-1-piperidinyl-1-naphthamide
CID 827729
N',N'-di(propan-2-yl)naphthalene-1-carbohydrazide
CID 809764
3-fluoro-N-(4-methylpiperazin-1-yl)benzamide
CID 903470
3,5-dimethyl-N-(4-methylpiperazin-1-yl)benzamide
CID 912605
4-fluoro-N-(4-methyl-1-piperazinyl)benzamide
CID 1221964
N-(4-Methyl-1-piperazinyl)-1-naphthamide
CID 567122
2-fluoro-N-(4-methyl-1-piperazinyl)benzamide
CID 1221192
N-(3,6-dihydro-2H-pyridin-1-yl)-2-methylbenzamide
CID 12773013
N-(3,6-dihydro-2H-pyridin-1-yl)-3-methylbenzamide
CID 12773014

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).