2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide

C21H26N4O4 — CID 120871931

IUPAC2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
SMILESNCCN(CCc1ccccc1)CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N4O4/c22-9-11-25(10-8-16-4-2-1-3-5-16)15-20(26)24-21(27)23-17-6-7-18-19(14-17)29-13-12-28-18/h1-7,14H,8-13,15,22H2,(H2,23,24,26,27)
InChIKeyQBMTZZLBHVVCAJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.61
Rot. Bonds8

About 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide

2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide (PubChem CID 120871931) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
PubChem CID120871931
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
SMILESNCCN(CCc1ccccc1)CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N4O4/c22-9-11-25(10-8-16-4-2-1-3-5-16)15-20(26)24-21(27)23-17-6-7-18-19(14-17)29-13-12-28-18/h1-7,14H,8-13,15,22H2,(H2,23,24,26,27)
InChIKeyQBMTZZLBHVVCAJ-UHFFFAOYSA-N
XLogP1.61
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-aminoethyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 120871773
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
2-[2-aminoethyl(2-phenylethyl)amino]-N-(2-methylpropylcarbamoyl)acetamide;hydrochloride
CID 120872551
2-(4-benzylpiperidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 4824495
N-(2,4-dichlorophenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]-propylamino]acetamide
CID 27246590
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 21373087
2-[2-aminoethyl(2-phenylethyl)amino]-N-(oxan-4-yl)acetamide
CID 120872328
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 27218401
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 17402989
N-(2-chlorophenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]-methylamino]acetamide
CID 4824789
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 27219022

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
The IUPAC name of 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide (CID 120871931) is 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide is NCCN(CCc1ccccc1)CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
The InChIKey is QBMTZZLBHVVCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c22-9-11-25(10-8-16-4-2-1-3-5-16)15-20(26)24-21(27)23-17-6-7-18-19(14-17)29-13-12-28-18/h1-7,14H,8-13,15,22H2,(H2,23,24,26,27).
What are the key properties of 2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide has a molecular weight of 398.46 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-6-ylcarbamoyl)acetamide is sourced from PubChem (CID 120871931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).