2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide

C21H26N2O4 — CID 17053223

IUPAC2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1ccccc1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N2O4/c1-21(2,3)23-20(24)13-25-17-7-5-4-6-16(17)12-22-11-15-8-9-18-19(10-15)27-14-26-18/h4-10,22H,11-14H2,1-3H3,(H,23,24)
InChIKeyGCEKMGVZPPQGGV-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.00
Rot. Bonds7

About 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide

2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 17053223) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
PubChem CID17053223
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1ccccc1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N2O4/c1-21(2,3)23-20(24)13-25-17-7-5-4-6-16(17)12-22-11-15-8-9-18-19(10-15)27-14-26-18/h4-10,22H,11-14H2,1-3H3,(H,23,24)
InChIKeyGCEKMGVZPPQGGV-UHFFFAOYSA-N
XLogP3.00
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66525587
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112992842
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea
CID 24637371
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 2997355
2-[2-[(benzylamino)methyl]-4-chlorophenoxy]-N-tert-butylacetamide;hydrochloride
CID 17054094
N-tert-butyl-2-[2-[(cyclopropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053262
N-tert-butyl-2-[2-[(cyclopentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053186
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]-N-benzylbenzamide
CID 7981672
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 32556155
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide (CID 17053223) is 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide is CC(C)(C)NC(=O)COc1ccccc1CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is GCEKMGVZPPQGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)23-20(24)13-25-17-7-5-4-6-16(17)12-22-11-15-8-9-18-19(10-15)27-14-26-18/h4-10,22H,11-14H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide?
2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 370.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 17053223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).