2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone

C21H25N3O3 — CID 110186310

IUPAC2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone
SMILESNC(C(=O)N1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1
InChIInChI=1S/C21H25N3O3/c22-20(16-6-2-1-3-7-16)21(25)24-12-10-23(11-13-24)14-17-15-26-18-8-4-5-9-19(18)27-17/h1-9,17,20H,10-15,22H2
InChIKeySPVYLUYJERNJHU-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.67
Rot. Bonds4

About 2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone

2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone (PubChem CID 110186310) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone
PubChem CID110186310
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone
SMILESNC(C(=O)N1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1
InChIInChI=1S/C21H25N3O3/c22-20(16-6-2-1-3-7-16)21(25)24-12-10-23(11-13-24)14-17-15-26-18-8-4-5-9-19(18)27-17/h1-9,17,20H,10-15,22H2
InChIKeySPVYLUYJERNJHU-UHFFFAOYSA-N
XLogP1.67
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate
CID 3040911
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidine-4-carboxamide
CID 175893248
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
CID 171689425
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
2-amino-2-phenyl-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 61174513
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenylethanone
CID 22691647

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone (CID 110186310) is 2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone is NC(C(=O)N1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1.
What is the InChIKey of 2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone?
The InChIKey is SPVYLUYJERNJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c22-20(16-6-2-1-3-7-16)21(25)24-12-10-23(11-13-24)14-17-15-26-18-8-4-5-9-19(18)27-17/h1-9,17,20H,10-15,22H2.
What are the key properties of 2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone?
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone has a molecular weight of 367.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 110186310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).