(E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide

C13H21N3O — CID 178118725

IUPAC(E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide
SMILESC#CCN(C)C/C=C/C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C13H21N3O/c1-3-9-16(2)10-5-7-13(17)15-12-6-4-8-14-11-12/h1,5,7,12,14H,4,6,8-11H2,2H3,(H,15,17)/b7-5+/t12-/m0/s1
InChIKeyTYIGTTPDHFKCEH-PZBABLGHSA-N
MW235.33 g/mol
LogP-0.02
Rot. Bonds5

About (E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide

(E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide (PubChem CID 178118725) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide
PubChem CID178118725
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide
SMILESC#CCN(C)C/C=C/C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C13H21N3O/c1-3-9-16(2)10-5-7-13(17)15-12-6-4-8-14-11-12/h1,5,7,12,14H,4,6,8-11H2,2H3,(H,15,17)/b7-5+/t12-/m0/s1
InChIKeyTYIGTTPDHFKCEH-PZBABLGHSA-N
XLogP-0.02
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide?
The IUPAC name of (E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide (CID 178118725) is (E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide.
What is the SMILES notation for (E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide?
The canonical SMILES for (E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide is C#CCN(C)C/C=C/C(=O)N[C@H]1CCCNC1.
What is the InChIKey of (E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide?
The InChIKey is TYIGTTPDHFKCEH-PZBABLGHSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-9-16(2)10-5-7-13(17)15-12-6-4-8-14-11-12/h1,5,7,12,14H,4,6,8-11H2,2H3,(H,15,17)/b7-5+/t12-/m0/s1.
What are the key properties of (E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide?
(E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide has a molecular weight of 235.33 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide is sourced from PubChem (CID 178118725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).