1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea

C21H26FN3O3 — CID 175751383

IUPAC1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea
SMILESCN(C)[C@H](CNC(=O)NCCc1ccccc1F)Cc1cccc2c1OCO2
InChIInChI=1S/C21H26FN3O3/c1-25(2)17(12-16-7-5-9-19-20(16)28-14-27-19)13-24-21(26)23-11-10-15-6-3-4-8-18(15)22/h3-9,17H,10-14H2,1-2H3,(H2,23,24,26)/t17-/m0/s1
InChIKeyJGHLASDSPCPMCM-KRWDZBQOSA-N
MW387.46 g/mol
LogP2.57
Rot. Bonds8

About 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea

1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea (PubChem CID 175751383) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea
PubChem CID175751383
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea
SMILESCN(C)[C@H](CNC(=O)NCCc1ccccc1F)Cc1cccc2c1OCO2
InChIInChI=1S/C21H26FN3O3/c1-25(2)17(12-16-7-5-9-19-20(16)28-14-27-19)13-24-21(26)23-11-10-15-6-3-4-8-18(15)22/h3-9,17H,10-14H2,1-2H3,(H2,23,24,26)/t17-/m0/s1
InChIKeyJGHLASDSPCPMCM-KRWDZBQOSA-N
XLogP2.57
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea
CID 175751382
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(3-hydroxyphenyl)methyl]urea
CID 175751387
[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea
CID 175354963
2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea
CID 175121064
3-[2-(2-fluorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106109609
1-[2-(2-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 110893413
1-[2-(2-fluorophenyl)ethyl]-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111119522
1-[4-(2-fluorophenyl)butyl]-3-(2-methylpropyl)urea
CID 110607188
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 38949164
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 36512499
1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 175355629
1-(1,3-benzodioxol-4-yl)-N,N-dimethylpropan-2-amine
CID 101045626

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea (CID 175751383) is 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea is CN(C)[C@H](CNC(=O)NCCc1ccccc1F)Cc1cccc2c1OCO2.
What is the InChIKey of 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea?
The InChIKey is JGHLASDSPCPMCM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-25(2)17(12-16-7-5-9-19-20(16)28-14-27-19)13-24-21(26)23-11-10-15-6-3-4-8-18(15)22/h3-9,17H,10-14H2,1-2H3,(H2,23,24,26)/t17-/m0/s1.
What are the key properties of 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea?
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea has a molecular weight of 387.46 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea is sourced from PubChem (CID 175751383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).