(E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile

C16H25N3O — CID 144566209

IUPAC(E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCCC1)N1CCCCC1
InChIInChI=1S/C16H25N3O/c1-16(2,19-10-4-3-5-11-19)12-14(13-17)15(20)18-8-6-7-9-18/h12H,3-11H2,1-2H3/b14-12+
InChIKeyPNKWELIEPNYNSL-WYMLVPIESA-N
MW275.40 g/mol
LogP2.32
Rot. Bonds3

About (E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile

(E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile (PubChem CID 144566209) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is (E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
PubChem CID144566209
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name(E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCCC1)N1CCCCC1
InChIInChI=1S/C16H25N3O/c1-16(2,19-10-4-3-5-11-19)12-14(13-17)15(20)18-8-6-7-9-18/h12H,3-11H2,1-2H3/b14-12+
InChIKeyPNKWELIEPNYNSL-WYMLVPIESA-N
XLogP2.32
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-methyl-4-piperazin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
CID 129273118
(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile
CID 134606886
(Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862197
(E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile
CID 170620456
2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 151984465
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-piperidin-1-ylprop-2-enenitrile
CID 108861890
4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 150373605
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]propanoic acid
CID 108862216
(Z)-3-(cyclopropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862405
(Z)-3-(3-methylpiperidin-1-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862307
tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate
CID 155074010
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile?
The IUPAC name of (E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile (CID 144566209) is (E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile.
What is the SMILES notation for (E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile?
The canonical SMILES for (E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile is CC(C)(/C=C(\C#N)C(=O)N1CCCC1)N1CCCCC1.
What is the InChIKey of (E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile?
The InChIKey is PNKWELIEPNYNSL-WYMLVPIESA-N. The full InChI is InChI=1S/C16H25N3O/c1-16(2,19-10-4-3-5-11-19)12-14(13-17)15(20)18-8-6-7-9-18/h12H,3-11H2,1-2H3/b14-12+.
What are the key properties of (E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile?
(E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile has a molecular weight of 275.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile is sourced from PubChem (CID 144566209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).