1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea

C21H23FN4O2 — CID 38202466

IUPAC1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
SMILESCc1cccc(OCCNC(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)c1
InChIInChI=1S/C21H23FN4O2/c1-15-5-3-8-18(13-15)28-12-10-24-21(27)25-19(20-23-9-11-26(20)2)16-6-4-7-17(22)14-16/h3-9,11,13-14,19H,10,12H2,1-2H3,(H2,24,25,27)/t19-/m0/s1
InChIKeyWAQABKXPXIVWMV-IBGZPJMESA-N
MW382.44 g/mol
LogP3.34
Rot. Bonds7

About 1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea

1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea (PubChem CID 38202466) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
PubChem CID38202466
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
SMILESCc1cccc(OCCNC(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)c1
InChIInChI=1S/C21H23FN4O2/c1-15-5-3-8-18(13-15)28-12-10-24-21(27)25-19(20-23-9-11-26(20)2)16-6-4-7-17(22)14-16/h3-9,11,13-14,19H,10,12H2,1-2H3,(H2,24,25,27)/t19-/m0/s1
InChIKeyWAQABKXPXIVWMV-IBGZPJMESA-N
XLogP3.34
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25351909
1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36506060
1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea
CID 42954379
1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 55746377
1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 167831788
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55597992
2-(3-fluorophenoxy)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 17395739
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-pyridin-3-yloxyacetamide
CID 94809705
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-hydroxycyclohexyl)urea
CID 94149785
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-phenoxypropanamide
CID 47014676
1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 51936762
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea
CID 94055737

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea?
The IUPAC name of 1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea (CID 38202466) is 1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea.
What is the SMILES notation for 1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea?
The canonical SMILES for 1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea is Cc1cccc(OCCNC(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)c1.
What is the InChIKey of 1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea?
The InChIKey is WAQABKXPXIVWMV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-15-5-3-8-18(13-15)28-12-10-24-21(27)25-19(20-23-9-11-26(20)2)16-6-4-7-17(22)14-16/h3-9,11,13-14,19H,10,12H2,1-2H3,(H2,24,25,27)/t19-/m0/s1.
What are the key properties of 1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea?
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea has a molecular weight of 382.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea is sourced from PubChem (CID 38202466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).