1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea

C19H28N2O5 — CID 10133385

IUPAC1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea
SMILESCCNC(=O)N(Cc1ccccc1)CC1OC2OC(C)(C)OC2C1OC
InChIInChI=1S/C19H28N2O5/c1-5-20-18(22)21(11-13-9-7-6-8-10-13)12-14-15(23-4)16-17(24-14)26-19(2,3)25-16/h6-10,14-17H,5,11-12H2,1-4H3,(H,20,22)
InChIKeyXEZUPJIMZDZRRQ-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.11
Rot. Bonds6

About 1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea

1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea (PubChem CID 10133385) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea
PubChem CID10133385
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea
SMILESCCNC(=O)N(Cc1ccccc1)CC1OC2OC(C)(C)OC2C1OC
InChIInChI=1S/C19H28N2O5/c1-5-20-18(22)21(11-13-9-7-6-8-10-13)12-14-15(23-4)16-17(24-14)26-19(2,3)25-16/h6-10,14-17H,5,11-12H2,1-4H3,(H,20,22)
InChIKeyXEZUPJIMZDZRRQ-UHFFFAOYSA-N
XLogP2.11
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea?
The IUPAC name of 1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea (CID 10133385) is 1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea.
What is the SMILES notation for 1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea?
The canonical SMILES for 1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea is CCNC(=O)N(Cc1ccccc1)CC1OC2OC(C)(C)OC2C1OC.
What is the InChIKey of 1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea?
The InChIKey is XEZUPJIMZDZRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-5-20-18(22)21(11-13-9-7-6-8-10-13)12-14-15(23-4)16-17(24-14)26-19(2,3)25-16/h6-10,14-17H,5,11-12H2,1-4H3,(H,20,22).
What are the key properties of 1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea?
1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea has a molecular weight of 364.44 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-1-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]urea is sourced from PubChem (CID 10133385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).