1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea

C16H20N4O4 — CID 97446086

IUPAC1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea
SMILESCC[C@H](Cn1ccnc1)NC(=O)Nc1cc2c(cc1OC)OCO2
InChIInChI=1S/C16H20N4O4/c1-3-11(8-20-5-4-17-9-20)18-16(21)19-12-6-14-15(24-10-23-14)7-13(12)22-2/h4-7,9,11H,3,8,10H2,1-2H3,(H2,18,19,21)/t11-/m1/s1
InChIKeyIYHIZBMVNLLITH-LLVKDONJSA-N
MW332.36 g/mol
LogP2.22
Rot. Bonds6

About 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea

1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea (PubChem CID 97446086) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea.

Molecular Properties

Compound Name1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea
PubChem CID97446086
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea
SMILESCC[C@H](Cn1ccnc1)NC(=O)Nc1cc2c(cc1OC)OCO2
InChIInChI=1S/C16H20N4O4/c1-3-11(8-20-5-4-17-9-20)18-16(21)19-12-6-14-15(24-10-23-14)7-13(12)22-2/h4-7,9,11H,3,8,10H2,1-2H3,(H2,18,19,21)/t11-/m1/s1
InChIKeyIYHIZBMVNLLITH-LLVKDONJSA-N
XLogP2.22
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea?
The IUPAC name of 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea (CID 97446086) is 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea.
What is the SMILES notation for 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea?
The canonical SMILES for 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea is CC[C@H](Cn1ccnc1)NC(=O)Nc1cc2c(cc1OC)OCO2.
What is the InChIKey of 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea?
The InChIKey is IYHIZBMVNLLITH-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-3-11(8-20-5-4-17-9-20)18-16(21)19-12-6-14-15(24-10-23-14)7-13(12)22-2/h4-7,9,11H,3,8,10H2,1-2H3,(H2,18,19,21)/t11-/m1/s1.
What are the key properties of 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea?
1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea has a molecular weight of 332.36 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea is sourced from PubChem (CID 97446086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).