3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea

C12H17N3O — CID 105357649

IUPAC3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C12H17N3O/c1-15(2)12(16)14-6-9-3-4-10-7-13-8-11(10)5-9/h3-5,13H,6-8H2,1-2H3,(H,14,16)
InChIKeyMLSLGELZYWRFKK-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.06
Rot. Bonds2

About 3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea

3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea (PubChem CID 105357649) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea
PubChem CID105357649
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C12H17N3O/c1-15(2)12(16)14-6-9-3-4-10-7-13-8-11(10)5-9/h3-5,13H,6-8H2,1-2H3,(H,14,16)
InChIKeyMLSLGELZYWRFKK-UHFFFAOYSA-N
XLogP1.06
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)benzamide
CID 105062320
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methylfuran-3-carboxamide
CID 105357534
1,1-dimethyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]urea
CID 110478717
2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)furan-3-carboxamide
CID 106688632
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-hydroxy-4-methylbenzamide
CID 105357527
4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide
CID 105357575
2-cyclohexyl-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)acetamide
CID 105062462
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-difluorobenzamide
CID 105062382
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(3-fluorophenyl)acetamide
CID 105062315
5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-2,3-dihydro-1H-isoindole
CID 105357723
3-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylthiophene-2-carboxamide
CID 103403908
5-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)pyridine-2-carboxamide
CID 105062322

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea?
The IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea (CID 105357649) is 3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea.
What is the SMILES notation for 3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea?
The canonical SMILES for 3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea is CN(C)C(=O)NCc1ccc2c(c1)CNC2.
What is the InChIKey of 3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea?
The InChIKey is MLSLGELZYWRFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15(2)12(16)14-6-9-3-4-10-7-13-8-11(10)5-9/h3-5,13H,6-8H2,1-2H3,(H,14,16).
What are the key properties of 3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea?
3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea has a molecular weight of 219.29 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea is sourced from PubChem (CID 105357649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).