3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide

C10H16BrN3O — CID 131133952

IUPAC3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide
SMILESCN1CCN(C)C(CNC(=O)C#CBr)C1
InChIInChI=1S/C10H16BrN3O/c1-13-5-6-14(2)9(8-13)7-12-10(15)3-4-11/h9H,5-8H2,1-2H3,(H,12,15)
InChIKeyMTPKQQSXDRQAPY-UHFFFAOYSA-N
MW274.16 g/mol
LogP-0.30
Rot. Bonds2

About 3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide

3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide (PubChem CID 131133952) has the molecular formula C10H16BrN3O and a molecular weight of 274.16 g/mol. Its IUPAC name is 3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide
PubChem CID131133952
Molecular FormulaC10H16BrN3O
Molecular Weight274.16 g/mol
Exact Mass273.05
IUPAC Name3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide
SMILESCN1CCN(C)C(CNC(=O)C#CBr)C1
InChIInChI=1S/C10H16BrN3O/c1-13-5-6-14(2)9(8-13)7-12-10(15)3-4-11/h9H,5-8H2,1-2H3,(H,12,15)
InChIKeyMTPKQQSXDRQAPY-UHFFFAOYSA-N
XLogP-0.30
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(methylamino)acetamide
CID 63898995
5-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]pentanamide
CID 107910113
2-cyano-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylbutanamide
CID 113270370
4-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
CID 63884571
2-(cyclopropylamino)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide
CID 63896375
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-hydroxy-2,3-dimethylbutanamide
CID 154789742
2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65226816
2-(aminomethyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]butanamide
CID 63898587
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(ethylamino)-2-methylpropanamide
CID 63898421
2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
CID 79811012
1-(1,4-dimethylpiperazin-2-yl)-N-methylmethanamine
CID 45099459
4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002437

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide?
The IUPAC name of 3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide (CID 131133952) is 3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide is CN1CCN(C)C(CNC(=O)C#CBr)C1.
What is the InChIKey of 3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide?
The InChIKey is MTPKQQSXDRQAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O/c1-13-5-6-14(2)9(8-13)7-12-10(15)3-4-11/h9H,5-8H2,1-2H3,(H,12,15).
What are the key properties of 3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide?
3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide has a molecular weight of 274.16 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide is sourced from PubChem (CID 131133952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).