(2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide

C13H23N3O — CID 94062602

IUPAC(2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@H](C)N1CCN(C(C)C)CC1
InChIInChI=1S/C13H23N3O/c1-5-6-14-13(17)12(4)16-9-7-15(8-10-16)11(2)3/h1,11-12H,6-10H2,2-4H3,(H,14,17)/t12-/m0/s1
InChIKeyUGAZFZVYTIPITH-LBPRGKRZSA-N
MW237.35 g/mol
LogP0.15
Rot. Bonds4

About (2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide

(2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide (PubChem CID 94062602) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide
PubChem CID94062602
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@H](C)N1CCN(C(C)C)CC1
InChIInChI=1S/C13H23N3O/c1-5-6-14-13(17)12(4)16-9-7-15(8-10-16)11(2)3/h1,11-12H,6-10H2,2-4H3,(H,14,17)/t12-/m0/s1
InChIKeyUGAZFZVYTIPITH-LBPRGKRZSA-N
XLogP0.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.15
H-Bond Donors ≤ 51
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)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide?
The IUPAC name of (2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide (CID 94062602) is (2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide.
What is the SMILES notation for (2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide?
The canonical SMILES for (2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide is C#CCNC(=O)[C@H](C)N1CCN(C(C)C)CC1.
What is the InChIKey of (2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide?
The InChIKey is UGAZFZVYTIPITH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23N3O/c1-5-6-14-13(17)12(4)16-9-7-15(8-10-16)11(2)3/h1,11-12H,6-10H2,2-4H3,(H,14,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide?
(2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide has a molecular weight of 237.35 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-propan-2-ylpiperazin-1-yl)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 94062602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).