2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine

C16H25N3O2 — CID 16641482

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(C(CN)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C16H25N3O2/c1-18-5-7-19(8-6-18)14(12-17)13-3-4-15-16(11-13)21-10-2-9-20-15/h3-4,11,14H,2,5-10,12,17H2,1H3
InChIKeyPRGUFKQOWABNAV-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.10
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 16641482) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID16641482
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(C(CN)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C16H25N3O2/c1-18-5-7-19(8-6-18)14(12-17)13-3-4-15-16(11-13)21-10-2-9-20-15/h3-4,11,14H,2,5-10,12,17H2,1H3
InChIKeyPRGUFKQOWABNAV-UHFFFAOYSA-N
XLogP1.10
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine with MolForge

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Related Compounds

(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
2-(2,3-dihydro-1-benzofuran-5-yl)-2-morpholin-4-ylethanamine
CID 43804461
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine
CID 43131514
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylethanol
CID 82091216
2-(1,3-benzodioxol-5-yl)-2-(3-ethylpiperidin-1-yl)ethanamine
CID 43584359
2-(4-methyl-1,4-diazepan-1-yl)-2-quinolin-6-ylethanamine
CID 63968294
(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine
CID 93297931
(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanamine
CID 93297932
2-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 65021681
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpiperidin-2-yl)ethanamine
CID 83986778
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperazine
CID 28798830

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine (CID 16641482) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(C(CN)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is PRGUFKQOWABNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-18-5-7-19(8-6-18)14(12-17)13-3-4-15-16(11-13)21-10-2-9-20-15/h3-4,11,14H,2,5-10,12,17H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 291.40 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 16641482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).