(2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide

C13H19N3O — CID 97060433

IUPAC(2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide
SMILESC#CCN1CCN(CC#C)[C@H](C(=O)N(C)C)C1
InChIInChI=1S/C13H19N3O/c1-5-7-15-9-10-16(8-6-2)12(11-15)13(17)14(3)4/h1-2,12H,7-11H2,3-4H3/t12-/m0/s1
InChIKeyIFAURSRTESFABL-LBPRGKRZSA-N
MW233.31 g/mol
LogP-0.67
Rot. Bonds3

About (2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide

(2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide (PubChem CID 97060433) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide
PubChem CID97060433
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide
SMILESC#CCN1CCN(CC#C)[C@H](C(=O)N(C)C)C1
InChIInChI=1S/C13H19N3O/c1-5-7-15-9-10-16(8-6-2)12(11-15)13(17)14(3)4/h1-2,12H,7-11H2,3-4H3/t12-/m0/s1
InChIKeyIFAURSRTESFABL-LBPRGKRZSA-N
XLogP-0.67
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 5-0.67
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)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide (CID 97060433) is (2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide is C#CCN1CCN(CC#C)[C@H](C(=O)N(C)C)C1.
What is the InChIKey of (2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide?
The InChIKey is IFAURSRTESFABL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N3O/c1-5-7-15-9-10-16(8-6-2)12(11-15)13(17)14(3)4/h1-2,12H,7-11H2,3-4H3/t12-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide?
(2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide has a molecular weight of 233.31 g/mol, XLogP of -0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide is sourced from PubChem (CID 97060433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).