1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea

C21H27FN4O2 — CID 86870833

IUPAC1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea
SMILESCN(C)c1ccc(CNC(=O)NCc2ccc(N3CCOCC3)cc2)cc1F
InChIInChI=1S/C21H27FN4O2/c1-25(2)20-8-5-17(13-19(20)22)15-24-21(27)23-14-16-3-6-18(7-4-16)26-9-11-28-12-10-26/h3-8,13H,9-12,14-15H2,1-2H3,(H2,23,24,27)
InChIKeyKYGNZQHRQMRCOC-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.73
Rot. Bonds6

About 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea (PubChem CID 86870833) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea
PubChem CID86870833
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea
SMILESCN(C)c1ccc(CNC(=O)NCc2ccc(N3CCOCC3)cc2)cc1F
InChIInChI=1S/C21H27FN4O2/c1-25(2)20-8-5-17(13-19(20)22)15-24-21(27)23-14-16-3-6-18(7-4-16)26-9-11-28-12-10-26/h3-8,13H,9-12,14-15H2,1-2H3,(H2,23,24,27)
InChIKeyKYGNZQHRQMRCOC-UHFFFAOYSA-N
XLogP2.73
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chlorophenyl)methyl]-1-methyl-3-[(4-morpholin-4-ylphenyl)methyl]urea
CID 86831390
(4-morpholin-4-ylphenyl)methylurea
CID 142276122
1-(4-ethoxy-3-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]urea
CID 86830758
3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 38949614
1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea
CID 86870507
2,4-difluoro-6-hydroxy-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 86861797
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110910378
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727898
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 110910380
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 87037648
1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 86830614
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443905

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea (CID 86870833) is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea is CN(C)c1ccc(CNC(=O)NCc2ccc(N3CCOCC3)cc2)cc1F.
What is the InChIKey of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea?
The InChIKey is KYGNZQHRQMRCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-25(2)20-8-5-17(13-19(20)22)15-24-21(27)23-14-16-3-6-18(7-4-16)26-9-11-28-12-10-26/h3-8,13H,9-12,14-15H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea?
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea has a molecular weight of 386.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea is sourced from PubChem (CID 86870833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).