3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile

C25H23N3O2 — CID 152891430

IUPAC3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile
SMILESN#C/C(=C\C1(c2ccccc2)CC1)C(=O)N1CCC(Oc2cccc(C#N)c2)CC1
InChIInChI=1S/C25H23N3O2/c26-17-19-5-4-8-23(15-19)30-22-9-13-28(14-10-22)24(29)20(18-27)16-25(11-12-25)21-6-2-1-3-7-21/h1-8,15-16,22H,9-14H2/b20-16+
InChIKeyUDNITPXCLCOHLH-CAPFRKAQSA-N
MW397.48 g/mol
LogP4.11
Rot. Bonds5

About 3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile

3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 152891430) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID152891430
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile
SMILESN#C/C(=C\C1(c2ccccc2)CC1)C(=O)N1CCC(Oc2cccc(C#N)c2)CC1
InChIInChI=1S/C25H23N3O2/c26-17-19-5-4-8-23(15-19)30-22-9-13-28(14-10-22)24(29)20(18-27)16-25(11-12-25)21-6-2-1-3-7-21/h1-8,15-16,22H,9-14H2/b20-16+
InChIKeyUDNITPXCLCOHLH-CAPFRKAQSA-N
XLogP4.11
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile (CID 152891430) is 3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile is N#C/C(=C\C1(c2ccccc2)CC1)C(=O)N1CCC(Oc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is UDNITPXCLCOHLH-CAPFRKAQSA-N. The full InChI is InChI=1S/C25H23N3O2/c26-17-19-5-4-8-23(15-19)30-22-9-13-28(14-10-22)24(29)20(18-27)16-25(11-12-25)21-6-2-1-3-7-21/h1-8,15-16,22H,9-14H2/b20-16+.
What are the key properties of 3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile?
3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 397.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 152891430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).