N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine

C18H29N3O4 — CID 70290042

IUPACN-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCCN1CCN(c2cccc3c2OCCO3)CC1)OC
InChIInChI=1S/C18H29N3O4/c1-22-17(23-2)14-19-6-7-20-8-10-21(11-9-20)15-4-3-5-16-18(15)25-13-12-24-16/h3-5,17,19H,6-14H2,1-2H3
InChIKeySJPOKQPBALZFCU-UHFFFAOYSA-N
MW351.45 g/mol
LogP0.79
Rot. Bonds8

About N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine

N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine (PubChem CID 70290042) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound NameN-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine
PubChem CID70290042
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC NameN-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCCN1CCN(c2cccc3c2OCCO3)CC1)OC
InChIInChI=1S/C18H29N3O4/c1-22-17(23-2)14-19-6-7-20-8-10-21(11-9-20)15-4-3-5-16-18(15)25-13-12-24-16/h3-5,17,19H,6-14H2,1-2H3
InChIKeySJPOKQPBALZFCU-UHFFFAOYSA-N
XLogP0.79
TPSA55.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate
CID 69265331
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine
CID 139958750
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 10430183
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(3H-inden-1-yl)ethyl]piperazine
CID 10451312
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride
CID 22339780
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine
CID 10120892
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine
CID 10411575
5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride
CID 22339774
[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 20651358
(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one
CID 159828519

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine?
The IUPAC name of N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine (CID 70290042) is N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine.
What is the SMILES notation for N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine?
The canonical SMILES for N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine is COC(CNCCN1CCN(c2cccc3c2OCCO3)CC1)OC.
What is the InChIKey of N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine?
The InChIKey is SJPOKQPBALZFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-22-17(23-2)14-19-6-7-20-8-10-21(11-9-20)15-4-3-5-16-18(15)25-13-12-24-16/h3-5,17,19H,6-14H2,1-2H3.
What are the key properties of N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine?
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine has a molecular weight of 351.45 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 70290042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).