[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea

C20H24FN3O3 — CID 175354963

IUPAC[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea
SMILESCN(C)C(Cc1cccc2c1OCO2)Cc1c(F)cccc1CNC(N)=O
InChIInChI=1S/C20H24FN3O3/c1-24(2)15(9-13-5-4-8-18-19(13)27-12-26-18)10-16-14(11-23-20(22)25)6-3-7-17(16)21/h3-8,15H,9-12H2,1-2H3,(H3,22,23,25)
InChIKeyZCEMPXFNVCFANG-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.44
Rot. Bonds7

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

[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea (PubChem CID 175354963) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is [2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea.

Molecular Properties

Compound Name[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea
PubChem CID175354963
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea
SMILESCN(C)C(Cc1cccc2c1OCO2)Cc1c(F)cccc1CNC(N)=O
InChIInChI=1S/C20H24FN3O3/c1-24(2)15(9-13-5-4-8-18-19(13)27-12-26-18)10-16-14(11-23-20(22)25)6-3-7-17(16)21/h3-8,15H,9-12H2,1-2H3,(H3,22,23,25)
InChIKeyZCEMPXFNVCFANG-UHFFFAOYSA-N
XLogP2.44
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.44
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
2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea
CID 175121064
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 175751383
[2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea
CID 175119632
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea
CID 175751380
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(3-hydroxyphenyl)methyl]urea
CID 175751387
2-amino-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutanamide
CID 76895703
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide
CID 61211349

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea?
The IUPAC name of [2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea (CID 175354963) is [2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea.
What is the SMILES notation for [2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea?
The canonical SMILES for [2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea is CN(C)C(Cc1cccc2c1OCO2)Cc1c(F)cccc1CNC(N)=O.
What is the InChIKey of [2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea?
The InChIKey is ZCEMPXFNVCFANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-24(2)15(9-13-5-4-8-18-19(13)27-12-26-18)10-16-14(11-23-20(22)25)6-3-7-17(16)21/h3-8,15H,9-12H2,1-2H3,(H3,22,23,25).
What are the key properties of [2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea?
[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea has a molecular weight of 373.43 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea is sourced from PubChem (CID 175354963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).