(E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide

C20H25N3O2 — CID 75407593

IUPAC(E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide
SMILESN#Cc1cccc(/C=C/C(=O)NC2CCN(CC3CCOC3)CC2)c1
InChIInChI=1S/C20H25N3O2/c21-13-17-3-1-2-16(12-17)4-5-20(24)22-19-6-9-23(10-7-19)14-18-8-11-25-15-18/h1-5,12,18-19H,6-11,14-15H2,(H,22,24)/b5-4+
InChIKeyHMJUBTDLIOVOEW-SNAWJCMRSA-N
MW339.44 g/mol
LogP2.19
Rot. Bonds5

About (E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide

(E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide (PubChem CID 75407593) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide
PubChem CID75407593
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide
SMILESN#Cc1cccc(/C=C/C(=O)NC2CCN(CC3CCOC3)CC2)c1
InChIInChI=1S/C20H25N3O2/c21-13-17-3-1-2-16(12-17)4-5-20(24)22-19-6-9-23(10-7-19)14-18-8-11-25-15-18/h1-5,12,18-19H,6-11,14-15H2,(H,22,24)/b5-4+
InChIKeyHMJUBTDLIOVOEW-SNAWJCMRSA-N
XLogP2.19
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide (CID 75407593) is (E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide is N#Cc1cccc(/C=C/C(=O)NC2CCN(CC3CCOC3)CC2)c1.
What is the InChIKey of (E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide?
The InChIKey is HMJUBTDLIOVOEW-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H25N3O2/c21-13-17-3-1-2-16(12-17)4-5-20(24)22-19-6-9-23(10-7-19)14-18-8-11-25-15-18/h1-5,12,18-19H,6-11,14-15H2,(H,22,24)/b5-4+.
What are the key properties of (E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide?
(E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide has a molecular weight of 339.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 75407593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).