(4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone

C19H31N3O — CID 118548969

IUPAC(4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone
SMILESCCN1CCN(C(=O)C2C=CC(C3C=C(C)CNC3)CC2)CC1
InChIInChI=1S/C19H31N3O/c1-3-21-8-10-22(11-9-21)19(23)17-6-4-16(5-7-17)18-12-15(2)13-20-14-18/h4,6,12,16-18,20H,3,5,7-11,13-14H2,1-2H3
InChIKeyHCTPLESTGRSMJV-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.90
Rot. Bonds3

About (4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone

(4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone (PubChem CID 118548969) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone
PubChem CID118548969
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone
SMILESCCN1CCN(C(=O)C2C=CC(C3C=C(C)CNC3)CC2)CC1
InChIInChI=1S/C19H31N3O/c1-3-21-8-10-22(11-9-21)19(23)17-6-4-16(5-7-17)18-12-15(2)13-20-14-18/h4,6,12,16-18,20H,3,5,7-11,13-14H2,1-2H3
InChIKeyHCTPLESTGRSMJV-UHFFFAOYSA-N
XLogP1.90
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone (CID 118548969) is (4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone is CCN1CCN(C(=O)C2C=CC(C3C=C(C)CNC3)CC2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone?
The InChIKey is HCTPLESTGRSMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-3-21-8-10-22(11-9-21)19(23)17-6-4-16(5-7-17)18-12-15(2)13-20-14-18/h4,6,12,16-18,20H,3,5,7-11,13-14H2,1-2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone?
(4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone has a molecular weight of 317.48 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone is sourced from PubChem (CID 118548969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).