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

C18H22FN3O2 — CID 110891386

IUPAC1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESCc1cc(N(C)C)ccc1NC(=O)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2/c1-12-10-15(22(2)3)8-9-16(12)21-18(24)20-11-17(23)13-4-6-14(19)7-5-13/h4-10,17,23H,11H2,1-3H3,(H2,20,21,24)
InChIKeyPUWIHTGEQZLIAY-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.06
Rot. Bonds5

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

1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (PubChem CID 110891386) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
PubChem CID110891386
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESCc1cc(N(C)C)ccc1NC(=O)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2/c1-12-10-15(22(2)3)8-9-16(12)21-18(24)20-11-17(23)13-4-6-14(19)7-5-13/h4-10,17,23H,11H2,1-3H3,(H2,20,21,24)
InChIKeyPUWIHTGEQZLIAY-UHFFFAOYSA-N
XLogP3.06
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea
CID 97106061
1-(2,4-difluorophenyl)-3-[2-hydroxy-2-(4-methylphenyl)ethyl]urea
CID 46494085
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(2,4-dimethylphenyl)urea
CID 51983472
1-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 75876358
1-(3,5-dimethoxyphenyl)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]urea
CID 97106081
1-(2,5-dichlorophenyl)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 52591003
1-(2-chlorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110890317
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 71803695
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(4-methoxy-2-methylphenyl)urea
CID 110924216
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea
CID 110893329
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 90581652
2-(4-fluoro-2-methylanilino)-1-(4-fluorophenyl)ethanol
CID 60721085

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (CID 110891386) is 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is Cc1cc(N(C)C)ccc1NC(=O)NCC(O)c1ccc(F)cc1.
What is the InChIKey of 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The InChIKey is PUWIHTGEQZLIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-12-10-15(22(2)3)8-9-16(12)21-18(24)20-11-17(23)13-4-6-14(19)7-5-13/h4-10,17,23H,11H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea has a molecular weight of 331.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 110891386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).