2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide

C10H18N4O2 — CID 70403200

IUPAC2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide
SMILESC[C@@H]1CN(C(=CC(N)=O)C(N)=O)[C@@H](C)CN1
InChIInChI=1S/C10H18N4O2/c1-6-5-14(7(2)4-13-6)8(10(12)16)3-9(11)15/h3,6-7,13H,4-5H2,1-2H3,(H2,11,15)(H2,12,16)/t6-,7+/m1/s1
InChIKeyCUYMSEGQBNVLIM-RQJHMYQMSA-N
MW226.28 g/mol
LogP-1.48
Rot. Bonds3

About 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide

2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide (PubChem CID 70403200) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide.

Molecular Properties

Compound Name2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide
PubChem CID70403200
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide
SMILESC[C@@H]1CN(C(=CC(N)=O)C(N)=O)[C@@H](C)CN1
InChIInChI=1S/C10H18N4O2/c1-6-5-14(7(2)4-13-6)8(10(12)16)3-9(11)15/h3,6-7,13H,4-5H2,1-2H3,(H2,11,15)(H2,12,16)/t6-,7+/m1/s1
InChIKeyCUYMSEGQBNVLIM-RQJHMYQMSA-N
XLogP-1.48
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide?
The IUPAC name of 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide (CID 70403200) is 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide.
What is the SMILES notation for 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide?
The canonical SMILES for 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide is C[C@@H]1CN(C(=CC(N)=O)C(N)=O)[C@@H](C)CN1.
What is the InChIKey of 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide?
The InChIKey is CUYMSEGQBNVLIM-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-6-5-14(7(2)4-13-6)8(10(12)16)3-9(11)15/h3,6-7,13H,4-5H2,1-2H3,(H2,11,15)(H2,12,16)/t6-,7+/m1/s1.
What are the key properties of 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide?
2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide has a molecular weight of 226.28 g/mol, XLogP of -1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]but-2-enediamide is sourced from PubChem (CID 70403200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).