N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide

C26H28N2O3 — CID 8853044

IUPACN-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
SMILESCCN(CC(=O)NC(c1ccccc1)c1ccccc1)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C26H28N2O3/c1-2-28(17-22-19-30-23-15-9-10-16-24(23)31-22)18-25(29)27-26(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,22,26H,2,17-19H2,1H3,(H,27,29)/t22-/m1/s1
InChIKeyNAJXIWIPPMARMZ-JOCHJYFZSA-N
MW416.52 g/mol
LogP4.05
Rot. Bonds8

About N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide

N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide (PubChem CID 8853044) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
PubChem CID8853044
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC NameN-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
SMILESCCN(CC(=O)NC(c1ccccc1)c1ccccc1)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C26H28N2O3/c1-2-28(17-22-19-30-23-15-9-10-16-24(23)31-22)18-25(29)27-26(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,22,26H,2,17-19H2,1H3,(H,27,29)/t22-/m1/s1
InChIKeyNAJXIWIPPMARMZ-JOCHJYFZSA-N
XLogP4.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-N-(2-methylphenyl)acetamide
CID 78787865
N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
CID 41089059
N-[bis(4-methoxyphenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 55387510
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide
CID 42927097
N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetyl]-methylamino]acetamide
CID 46562317
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid
CID 136550180
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide
CID 46562227
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
2-[cyclopropylmethyl(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)amino]acetic acid
CID 43656423
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 46562310
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea
CID 8787298

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide?
The IUPAC name of N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide (CID 8853044) is N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide.
What is the SMILES notation for N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide?
The canonical SMILES for N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide is CCN(CC(=O)NC(c1ccccc1)c1ccccc1)C[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide?
The InChIKey is NAJXIWIPPMARMZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-2-28(17-22-19-30-23-15-9-10-16-24(23)31-22)18-25(29)27-26(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,22,26H,2,17-19H2,1H3,(H,27,29)/t22-/m1/s1.
What are the key properties of N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide?
N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide has a molecular weight of 416.52 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide is sourced from PubChem (CID 8853044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).