1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea

C22H25FN4O2 — CID 55597992

IUPAC1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCCOCc1ccc(CNC(=O)NC(c2cccc(F)c2)c2nccn2C)cc1
InChIInChI=1S/C22H25FN4O2/c1-3-29-15-17-9-7-16(8-10-17)14-25-22(28)26-20(21-24-11-12-27(21)2)18-5-4-6-19(23)13-18/h4-13,20H,3,14-15H2,1-2H3,(H2,25,26,28)
InChIKeyWYDHJFSOPLPEKG-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.68
Rot. Bonds8

About 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea

1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea (PubChem CID 55597992) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
PubChem CID55597992
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCCOCc1ccc(CNC(=O)NC(c2cccc(F)c2)c2nccn2C)cc1
InChIInChI=1S/C22H25FN4O2/c1-3-29-15-17-9-7-16(8-10-17)14-25-22(28)26-20(21-24-11-12-27(21)2)18-5-4-6-19(23)13-18/h4-13,20H,3,14-15H2,1-2H3,(H2,25,26,28)
InChIKeyWYDHJFSOPLPEKG-UHFFFAOYSA-N
XLogP3.68
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea
CID 42954379
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
CID 38202466
2-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 17403799
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-hydroxycyclohexyl)urea
CID 94149785
2-(3-fluorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25351909
1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 55746377
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 46698449
(1R)-1-(3-fluorophenyl)-1-(1-methylimidazol-2-yl)-N-[(4-propan-2-yloxyphenyl)methyl]methanamine
CID 94193697
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-phenoxypropanamide
CID 47014676
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]adamantane-1-carboxamide
CID 55453673
1-(3-chlorophenyl)-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41036758
1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 51936762

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea (CID 55597992) is 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea is CCOCc1ccc(CNC(=O)NC(c2cccc(F)c2)c2nccn2C)cc1.
What is the InChIKey of 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
The InChIKey is WYDHJFSOPLPEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-3-29-15-17-9-7-16(8-10-17)14-25-22(28)26-20(21-24-11-12-27(21)2)18-5-4-6-19(23)13-18/h4-13,20H,3,14-15H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 396.47 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 55597992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).