N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine

C18H22N4O2 — CID 88752969

IUPACN-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine
SMILESc1ccc(N2CCN(CCNc3ccc4c(c3)OOC4)CC2)nc1
InChIInChI=1S/C18H22N4O2/c1-2-6-20-18(3-1)22-11-9-21(10-12-22)8-7-19-16-5-4-15-14-23-24-17(15)13-16/h1-6,13,19H,7-12,14H2
InChIKeyWPNKPDGPNBAIDD-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.14
Rot. Bonds5

About N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine

N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine (PubChem CID 88752969) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine.

Molecular Properties

Compound NameN-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine
PubChem CID88752969
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine
SMILESc1ccc(N2CCN(CCNc3ccc4c(c3)OOC4)CC2)nc1
InChIInChI=1S/C18H22N4O2/c1-2-6-20-18(3-1)22-11-9-21(10-12-22)8-7-19-16-5-4-15-14-23-24-17(15)13-16/h1-6,13,19H,7-12,14H2
InChIKeyWPNKPDGPNBAIDD-UHFFFAOYSA-N
XLogP2.14
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]aniline
CID 60860602
4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]morpholine
CID 13345110
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555
N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]butan-2-amine
CID 55024348
N-(1,3-benzodioxol-5-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 13210213
2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine;tetrahydrochloride
CID 23627586
N-(cyclopentylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine
CID 62573579
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
CID 28598378
N,4,4-trimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-3-amine
CID 62625122
3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856
1-(2,3-dihydro-1H-inden-5-ylmethyl)-4-pyridin-2-ylpiperazine
CID 165351505
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine?
The IUPAC name of N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine (CID 88752969) is N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine.
What is the SMILES notation for N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine?
The canonical SMILES for N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine is c1ccc(N2CCN(CCNc3ccc4c(c3)OOC4)CC2)nc1.
What is the InChIKey of N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine?
The InChIKey is WPNKPDGPNBAIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-6-20-18(3-1)22-11-9-21(10-12-22)8-7-19-16-5-4-15-14-23-24-17(15)13-16/h1-6,13,19H,7-12,14H2.
What are the key properties of N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine?
N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine has a molecular weight of 326.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,2-benzodioxol-6-amine is sourced from PubChem (CID 88752969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).