1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea

C18H22FN3O — CID 38887391

IUPAC1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea
SMILESCN(C)c1ccc(CCCNC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C18H22FN3O/c1-22(2)15-11-9-14(10-12-15)6-5-13-20-18(23)21-17-8-4-3-7-16(17)19/h3-4,7-12H,5-6,13H2,1-2H3,(H2,20,21,23)
InChIKeyMVCSYECWUREEHS-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.65
Rot. Bonds6

About 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea

1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea (PubChem CID 38887391) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea
PubChem CID38887391
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea
SMILESCN(C)c1ccc(CCCNC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C18H22FN3O/c1-22(2)15-11-9-14(10-12-15)6-5-13-20-18(23)21-17-8-4-3-7-16(17)19/h3-4,7-12H,5-6,13H2,1-2H3,(H2,20,21,23)
InChIKeyMVCSYECWUREEHS-UHFFFAOYSA-N
XLogP3.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(methoxymethyl)phenyl]urea
CID 86989236
N'-(2,4-difluorophenyl)-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide
CID 16892001
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924358
1-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 3548825
N-[3-[4-(dimethylamino)phenyl]propyl]-N'-(2-ethoxyphenyl)oxamide
CID 16892036
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 38949164
N-[4-[3-[4-(dimethylamino)phenyl]propylcarbamoylamino]phenyl]propanamide
CID 86994929
4-(dimethylamino)-N-(3-phenylpropyl)benzamide
CID 27647106
N-[3-[4-(dimethylamino)phenyl]propyl]-N'-phenyloxamide
CID 16892017
1-[2-[ethyl(methyl)amino]ethyl]-3-(2-fluorophenyl)urea
CID 47081878
2-bromo-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889860
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(4-methylsulfonylphenyl)urea
CID 86987517

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea (CID 38887391) is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea is CN(C)c1ccc(CCCNC(=O)Nc2ccccc2F)cc1.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea?
The InChIKey is MVCSYECWUREEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-22(2)15-11-9-14(10-12-15)6-5-13-20-18(23)21-17-8-4-3-7-16(17)19/h3-4,7-12H,5-6,13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea?
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea has a molecular weight of 315.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 38887391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).