1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea

C20H30N4O5 — CID 3731329

IUPAC1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(O)C1N(C(C)C)C(=O)N(Cc2ccc3c(c2)OCO3)C1(C)C
InChIInChI=1S/C20H30N4O5/c1-12(2)21-18(25)24(27)17-20(5,6)22(19(26)23(17)13(3)4)10-14-7-8-15-16(9-14)29-11-28-15/h7-9,12-13,17,27H,10-11H2,1-6H3,(H,21,25)
InChIKeyQJODEDMBBJWMFQ-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.98
Rot. Bonds5

About 1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea

1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea (PubChem CID 3731329) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea
PubChem CID3731329
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(O)C1N(C(C)C)C(=O)N(Cc2ccc3c(c2)OCO3)C1(C)C
InChIInChI=1S/C20H30N4O5/c1-12(2)21-18(25)24(27)17-20(5,6)22(19(26)23(17)13(3)4)10-14-7-8-15-16(9-14)29-11-28-15/h7-9,12-13,17,27H,10-11H2,1-6H3,(H,21,25)
InChIKeyQJODEDMBBJWMFQ-UHFFFAOYSA-N
XLogP2.98
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea (CID 3731329) is 1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea is CC(C)NC(=O)N(O)C1N(C(C)C)C(=O)N(Cc2ccc3c(c2)OCO3)C1(C)C.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea?
The InChIKey is QJODEDMBBJWMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-12(2)21-18(25)24(27)17-20(5,6)22(19(26)23(17)13(3)4)10-14-7-8-15-16(9-14)29-11-28-15/h7-9,12-13,17,27H,10-11H2,1-6H3,(H,21,25).
What are the key properties of 1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea?
1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea has a molecular weight of 406.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea is sourced from PubChem (CID 3731329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).