1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea

C18H22FN3O — CID 108894002

IUPAC1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2cccc(F)c2)c(C)c1
InChIInChI=1S/C18H22FN3O/c1-4-22(5-2)16-9-10-17(13(3)11-16)21-18(23)20-15-8-6-7-14(19)12-15/h6-12H,4-5H2,1-3H3,(H2,20,21,23)
InChIKeyADFXUNHUKWFVNR-UHFFFAOYSA-N
MW315.39 g/mol
LogP4.62
Rot. Bonds5

About 1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea

1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea (PubChem CID 108894002) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea
PubChem CID108894002
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2cccc(F)c2)c(C)c1
InChIInChI=1S/C18H22FN3O/c1-4-22(5-2)16-9-10-17(13(3)11-16)21-18(23)20-15-8-6-7-14(19)12-15/h6-12H,4-5H2,1-3H3,(H2,20,21,23)
InChIKeyADFXUNHUKWFVNR-UHFFFAOYSA-N
XLogP4.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide
CID 108884218
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide chloride
CID 108884217
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
N-[4-(diethylamino)-2-methylphenyl]-3-(3-fluoroanilino)propanamide
CID 109042083
1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108866430
1-(4-bromo-2-methylphenyl)-3-(3-fluorophenyl)urea
CID 54911411
1-(4-chlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108868696
1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea
CID 108869059
N-[4-(diethylamino)-2-methylphenyl]-5-(3-fluoroanilino)pyrazine-2-carboxamide
CID 109294376
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-3-fluorobenzamide
CID 113001652
1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride
CID 108885688

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea (CID 108894002) is 1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea is CCN(CC)c1ccc(NC(=O)Nc2cccc(F)c2)c(C)c1.
What is the InChIKey of 1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea?
The InChIKey is ADFXUNHUKWFVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-4-22(5-2)16-9-10-17(13(3)11-16)21-18(23)20-15-8-6-7-14(19)12-15/h6-12H,4-5H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea?
1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea has a molecular weight of 315.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 108894002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).