1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea

C19H28N2O3 — CID 58004790

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H28N2O3/c1-12(2)15-6-4-13(3)8-16(15)21-19(22)20-10-14-5-7-17-18(9-14)24-11-23-17/h5,7,9,12-13,15-16H,4,6,8,10-11H2,1-3H3,(H2,20,21,22)/t13-,15+,16+/m1/s1
InChIKeyMVAPJFSFSPIEGD-KBMXLJTQSA-N
MW332.44 g/mol
LogP3.68
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea (PubChem CID 58004790) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea
PubChem CID58004790
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H28N2O3/c1-12(2)15-6-4-13(3)8-16(15)21-19(22)20-10-14-5-7-17-18(9-14)24-11-23-17/h5,7,9,12-13,15-16H,4,6,8,10-11H2,1-3H3,(H2,20,21,22)/t13-,15+,16+/m1/s1
InChIKeyMVAPJFSFSPIEGD-KBMXLJTQSA-N
XLogP3.68
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 100856062
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 51083405
1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
CID 115755744
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 53498052
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea (CID 58004790) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea?
The InChIKey is MVAPJFSFSPIEGD-KBMXLJTQSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-12(2)15-6-4-13(3)8-16(15)21-19(22)20-10-14-5-7-17-18(9-14)24-11-23-17/h5,7,9,12-13,15-16H,4,6,8,10-11H2,1-3H3,(H2,20,21,22)/t13-,15+,16+/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea has a molecular weight of 332.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea is sourced from PubChem (CID 58004790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).