1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

C16H28N2O4 — CID 111507646

IUPAC1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCCc1ccc(C(COC)NC(=O)NCC(O)C(C)(C)C)o1
InChIInChI=1S/C16H28N2O4/c1-6-11-7-8-13(22-11)12(10-21-5)18-15(20)17-9-14(19)16(2,3)4/h7-8,12,14,19H,6,9-10H2,1-5H3,(H2,17,18,20)
InChIKeyVFHSTQBTLULNNG-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.24
Rot. Bonds7

About 1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (PubChem CID 111507646) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
PubChem CID111507646
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCCc1ccc(C(COC)NC(=O)NCC(O)C(C)(C)C)o1
InChIInChI=1S/C16H28N2O4/c1-6-11-7-8-13(22-11)12(10-21-5)18-15(20)17-9-14(19)16(2,3)4/h7-8,12,14,19H,6,9-10H2,1-5H3,(H2,17,18,20)
InChIKeyVFHSTQBTLULNNG-UHFFFAOYSA-N
XLogP2.24
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The IUPAC name of 1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (CID 111507646) is 1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The canonical SMILES for 1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is CCc1ccc(C(COC)NC(=O)NCC(O)C(C)(C)C)o1.
What is the InChIKey of 1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The InChIKey is VFHSTQBTLULNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-6-11-7-8-13(22-11)12(10-21-5)18-15(20)17-9-14(19)16(2,3)4/h7-8,12,14,19H,6,9-10H2,1-5H3,(H2,17,18,20).
What are the key properties of 1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea has a molecular weight of 312.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-ethylfuran-2-yl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is sourced from PubChem (CID 111507646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).