1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione

C21H31N3O3 — CID 108952190

IUPAC1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione
SMILESCCC1CCCCN1C(=O)CC(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H31N3O3/c1-3-17-6-4-5-11-24(17)21(26)16-20(25)23-14-12-22(13-15-23)18-7-9-19(27-2)10-8-18/h7-10,17H,3-6,11-16H2,1-2H3
InChIKeyNVLIAQRLWJAUQV-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.53
Rot. Bonds5

About 1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione

1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione (PubChem CID 108952190) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione
PubChem CID108952190
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione
SMILESCCC1CCCCN1C(=O)CC(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H31N3O3/c1-3-17-6-4-5-11-24(17)21(26)16-20(25)23-14-12-22(13-15-23)18-7-9-19(27-2)10-8-18/h7-10,17H,3-6,11-16H2,1-2H3
InChIKeyNVLIAQRLWJAUQV-UHFFFAOYSA-N
XLogP2.53
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethylpiperidin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109032718
1-(2-ethylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 78762202
N-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159295
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2371514
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 112995571
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158386
1-(2-ethylpiperidin-1-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 108523573
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 7998596
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione (CID 108952190) is 1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione is CCC1CCCCN1C(=O)CC(=O)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione?
The InChIKey is NVLIAQRLWJAUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-17-6-4-5-11-24(17)21(26)16-20(25)23-14-12-22(13-15-23)18-7-9-19(27-2)10-8-18/h7-10,17H,3-6,11-16H2,1-2H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione?
1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione has a molecular weight of 373.50 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione is sourced from PubChem (CID 108952190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).