1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea

C21H33N3O3 — CID 86871002

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
SMILESCC1(C)CC(NC(=O)NCC(C)(C)c2ccc3c(c2)OCO3)CC(C)(C)N1
InChIInChI=1S/C21H33N3O3/c1-19(2,14-7-8-16-17(9-14)27-13-26-16)12-22-18(25)23-15-10-20(3,4)24-21(5,6)11-15/h7-9,15,24H,10-13H2,1-6H3,(H2,22,23,25)
InChIKeyCIQBQXPIWROYRV-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.30
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea

1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea (PubChem CID 86871002) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
PubChem CID86871002
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
SMILESCC1(C)CC(NC(=O)NCC(C)(C)c2ccc3c(c2)OCO3)CC(C)(C)N1
InChIInChI=1S/C21H33N3O3/c1-19(2,14-7-8-16-17(9-14)27-13-26-16)12-22-18(25)23-15-10-20(3,4)24-21(5,6)11-15/h7-9,15,24H,10-13H2,1-6H3,(H2,22,23,25)
InChIKeyCIQBQXPIWROYRV-UHFFFAOYSA-N
XLogP3.30
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 108508541
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea
CID 100676018
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea
CID 100676004
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
N'-(1,3-benzodioxol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 2880292
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]pyrrolidine-3-carboxamide
CID 119760054
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]morpholine-2-carboxamide
CID 119760050
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119760041
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide
CID 71882151
2-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]pentanamide;hydrochloride
CID 119309892

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea (CID 86871002) is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea is CC1(C)CC(NC(=O)NCC(C)(C)c2ccc3c(c2)OCO3)CC(C)(C)N1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea?
The InChIKey is CIQBQXPIWROYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-19(2,14-7-8-16-17(9-14)27-13-26-16)12-22-18(25)23-15-10-20(3,4)24-21(5,6)11-15/h7-9,15,24H,10-13H2,1-6H3,(H2,22,23,25).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea?
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea has a molecular weight of 375.51 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea is sourced from PubChem (CID 86871002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).