2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide

C21H34N2O3 — CID 23499831

IUPAC2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide
SMILESCC1(C)OC(CCN)CC(CC(=O)N(Cc2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C21H34N2O3/c1-20(2,3)23(15-16-9-7-6-8-10-16)19(24)14-18-13-17(11-12-22)25-21(4,5)26-18/h6-10,17-18H,11-15,22H2,1-5H3
InChIKeySQIBICJMEZLUBC-UHFFFAOYSA-N
MW362.51 g/mol
LogP3.46
Rot. Bonds6

About 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide

2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide (PubChem CID 23499831) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide
PubChem CID23499831
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide
SMILESCC1(C)OC(CCN)CC(CC(=O)N(Cc2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C21H34N2O3/c1-20(2,3)23(15-16-9-7-6-8-10-16)19(24)14-18-13-17(11-12-22)25-21(4,5)26-18/h6-10,17-18H,11-15,22H2,1-5H3
InChIKeySQIBICJMEZLUBC-UHFFFAOYSA-N
XLogP3.46
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide?
The IUPAC name of 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide (CID 23499831) is 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide.
What is the SMILES notation for 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide?
The canonical SMILES for 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide is CC1(C)OC(CCN)CC(CC(=O)N(Cc2ccccc2)C(C)(C)C)O1.
What is the InChIKey of 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide?
The InChIKey is SQIBICJMEZLUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-20(2,3)23(15-16-9-7-6-8-10-16)19(24)14-18-13-17(11-12-22)25-21(4,5)26-18/h6-10,17-18H,11-15,22H2,1-5H3.
What are the key properties of 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide?
2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide has a molecular weight of 362.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide is sourced from PubChem (CID 23499831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).