1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea

C19H22N2O4 — CID 52907007

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea
SMILESC[C@](O)(CCc1ccccc1)CNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O4/c1-19(23,10-9-14-5-3-2-4-6-14)12-20-18(22)21-15-7-8-16-17(11-15)25-13-24-16/h2-8,11,23H,9-10,12-13H2,1H3,(H2,20,21,22)/t19-/m0/s1
InChIKeyDKOPDYDYSAMATP-IBGZPJMESA-N
MW342.40 g/mol
LogP2.92
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea (PubChem CID 52907007) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea
PubChem CID52907007
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea
SMILESC[C@](O)(CCc1ccccc1)CNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O4/c1-19(23,10-9-14-5-3-2-4-6-14)12-20-18(22)21-15-7-8-16-17(11-15)25-13-24-16/h2-8,11,23H,9-10,12-13H2,1H3,(H2,20,21,22)/t19-/m0/s1
InChIKeyDKOPDYDYSAMATP-IBGZPJMESA-N
XLogP2.92
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213317
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-phenylpropanamide
CID 110370617
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213671
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290583
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708
N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-(4-methylphenyl)oxamide
CID 90498651
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea (CID 52907007) is 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea is C[C@](O)(CCc1ccccc1)CNC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea?
The InChIKey is DKOPDYDYSAMATP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N2O4/c1-19(23,10-9-14-5-3-2-4-6-14)12-20-18(22)21-15-7-8-16-17(11-15)25-13-24-16/h2-8,11,23H,9-10,12-13H2,1H3,(H2,20,21,22)/t19-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea has a molecular weight of 342.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea is sourced from PubChem (CID 52907007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).