2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

C21H27N3O3 — CID 120871806

IUPAC2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESNCCN(CCc1ccccc1)CC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C21H27N3O3/c22-11-13-24(12-10-17-6-2-1-3-7-17)15-21(25)23-14-18-16-26-19-8-4-5-9-20(19)27-18/h1-9,18H,10-16,22H2,(H,23,25)
InChIKeyBBEOUPXGCOUVRU-UHFFFAOYSA-N
MW369.46 g/mol
LogP1.45
Rot. Bonds9

About 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (PubChem CID 120871806) has the molecular formula C21H27N3O3 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
PubChem CID120871806
Molecular FormulaC21H27N3O3
Molecular Weight369.46 g/mol
Exact Mass369.21
IUPAC Name2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESNCCN(CCc1ccccc1)CC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C21H27N3O3/c22-11-13-24(12-10-17-6-2-1-3-7-17)15-21(25)23-14-18-16-26-19-8-4-5-9-20(19)27-18/h1-9,18H,10-16,22H2,(H,23,25)
InChIKeyBBEOUPXGCOUVRU-UHFFFAOYSA-N
XLogP1.45
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[ethyl-[(3-fluorophenyl)methyl]amino]acetamide
CID 18103307
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
5-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpentanamide
CID 82012034
N-(2-aminoethyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 120886335
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methylphenyl)propanamide
CID 51276920

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The IUPAC name of 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (CID 120871806) is 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is NCCN(CCc1ccccc1)CC(=O)NCC1COc2ccccc2O1.
What is the InChIKey of 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The InChIKey is BBEOUPXGCOUVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c22-11-13-24(12-10-17-6-2-1-3-7-17)15-21(25)23-14-18-16-26-19-8-4-5-9-20(19)27-18/h1-9,18H,10-16,22H2,(H,23,25).
What are the key properties of 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide has a molecular weight of 369.46 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is sourced from PubChem (CID 120871806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).