(2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide

C15H23N3O — CID 97089914

IUPAC(2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide
SMILESCC#CCN1CCN(CC#CC)[C@H](C(=O)N(C)C)C1
InChIInChI=1S/C15H23N3O/c1-5-7-9-17-11-12-18(10-8-6-2)14(13-17)15(19)16(3)4/h14H,9-13H2,1-4H3/t14-/m0/s1
InChIKeyVDRMABXFQLOWES-AWEZNQCLSA-N
MW261.37 g/mol
LogP0.11
Rot. Bonds3

About (2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide

(2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide (PubChem CID 97089914) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is (2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide
PubChem CID97089914
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name(2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide
SMILESCC#CCN1CCN(CC#CC)[C@H](C(=O)N(C)C)C1
InChIInChI=1S/C15H23N3O/c1-5-7-9-17-11-12-18(10-8-6-2)14(13-17)15(19)16(3)4/h14H,9-13H2,1-4H3/t14-/m0/s1
InChIKeyVDRMABXFQLOWES-AWEZNQCLSA-N
XLogP0.11
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide?
The IUPAC name of (2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide (CID 97089914) is (2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide is CC#CCN1CCN(CC#CC)[C@H](C(=O)N(C)C)C1.
What is the InChIKey of (2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide?
The InChIKey is VDRMABXFQLOWES-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23N3O/c1-5-7-9-17-11-12-18(10-8-6-2)14(13-17)15(19)16(3)4/h14H,9-13H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide?
(2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide has a molecular weight of 261.37 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-bis(but-2-ynyl)-N,N-dimethylpiperazine-2-carboxamide is sourced from PubChem (CID 97089914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).