1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea

C19H22N2O3 — CID 95760870

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea
SMILESCC[C@](C)(NC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-3-19(2,15-7-5-4-6-8-15)21-18(22)20-12-14-9-10-16-17(11-14)24-13-23-16/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22)/t19-/m0/s1
InChIKeyUFHRTJDSRIYMNA-IBGZPJMESA-N
MW326.40 g/mol
LogP3.54
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea (PubChem CID 95760870) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea
PubChem CID95760870
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea
SMILESCC[C@](C)(NC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-3-19(2,15-7-5-4-6-8-15)21-18(22)20-12-14-9-10-16-17(11-14)24-13-23-16/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22)/t19-/m0/s1
InChIKeyUFHRTJDSRIYMNA-IBGZPJMESA-N
XLogP3.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 47087356
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984671
1-benzyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216761
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41181880
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
3-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylethyl)propanamide
CID 56522758

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea (CID 95760870) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea is CC[C@](C)(NC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea?
The InChIKey is UFHRTJDSRIYMNA-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-19(2,15-7-5-4-6-8-15)21-18(22)20-12-14-9-10-16-17(11-14)24-13-23-16/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22)/t19-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea has a molecular weight of 326.40 g/mol, XLogP of 3.54, 5 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-[(2S)-2-phenylbutan-2-yl]urea is sourced from PubChem (CID 95760870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).