2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C18H20N4O3 — CID 109004822

IUPAC2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNc1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H20N4O3/c23-18(12-20-14-4-5-15-16(11-14)25-13-24-15)22-9-7-21(8-10-22)17-3-1-2-6-19-17/h1-6,11,20H,7-10,12-13H2
InChIKeyPEACJZQCSPXEPI-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.57
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 109004822) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID109004822
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNc1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H20N4O3/c23-18(12-20-14-4-5-15-16(11-14)25-13-24-15)22-9-7-21(8-10-22)17-3-1-2-6-19-17/h1-6,11,20H,7-10,12-13H2
InChIKeyPEACJZQCSPXEPI-UHFFFAOYSA-N
XLogP1.57
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004774
2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
CID 28586266
2-(3-acetylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004798
N-(1,3-benzodioxol-5-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 13210213
N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 117086871
2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004830
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8924523
1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 121112894
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 113163250
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 38349515
2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 72853099
2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110854804

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 109004822) is 2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CNc1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is PEACJZQCSPXEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-18(12-20-14-4-5-15-16(11-14)25-13-24-15)22-9-7-21(8-10-22)17-3-1-2-6-19-17/h1-6,11,20H,7-10,12-13H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 340.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 109004822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).