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

C20H24FN3O3 — CID 175751382

IUPAC1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea
SMILESCN(C)[C@H](CNC(=O)NCc1ccccc1F)Cc1cccc2c1OCO2
InChIInChI=1S/C20H24FN3O3/c1-24(2)16(10-14-7-5-9-18-19(14)27-13-26-18)12-23-20(25)22-11-15-6-3-4-8-17(15)21/h3-9,16H,10-13H2,1-2H3,(H2,22,23,25)/t16-/m0/s1
InChIKeyCQTMGXMJMQORAU-INIZCTEOSA-N
MW373.43 g/mol
LogP2.53
Rot. Bonds7

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

1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea (PubChem CID 175751382) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea
PubChem CID175751382
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea
SMILESCN(C)[C@H](CNC(=O)NCc1ccccc1F)Cc1cccc2c1OCO2
InChIInChI=1S/C20H24FN3O3/c1-24(2)16(10-14-7-5-9-18-19(14)27-13-26-18)12-23-20(25)22-11-15-6-3-4-8-17(15)21/h3-9,16H,10-13H2,1-2H3,(H2,22,23,25)/t16-/m0/s1
InChIKeyCQTMGXMJMQORAU-INIZCTEOSA-N
XLogP2.53
TPSA62.83 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 ≤ 52.53
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-(2-fluorophenyl)ethyl]urea
CID 175751383
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea
CID 175751380
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
N-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 175124737
2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea
CID 175121064
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
1-(1,3-benzodioxol-4-yl)-N,N-dimethylpropan-2-amine
CID 101045626
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide
CID 80711178

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea?
The IUPAC name of 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea (CID 175751382) is 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea is CN(C)[C@H](CNC(=O)NCc1ccccc1F)Cc1cccc2c1OCO2.
What is the InChIKey of 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea?
The InChIKey is CQTMGXMJMQORAU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-24(2)16(10-14-7-5-9-18-19(14)27-13-26-18)12-23-20(25)22-11-15-6-3-4-8-17(15)21/h3-9,16H,10-13H2,1-2H3,(H2,22,23,25)/t16-/m0/s1.
What are the key properties of 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea?
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea has a molecular weight of 373.43 g/mol, XLogP of 2.53, 7 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-fluorophenyl)methyl]urea is sourced from PubChem (CID 175751382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).