1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea

C22H29FN2O3 — CID 71461196

IUPAC1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2ccc(F)cc2)cc1OCCCC(C)C
InChIInChI=1S/C22H29FN2O3/c1-15(2)6-5-13-28-21-14-19(11-12-20(21)27-4)25-22(26)24-16(3)17-7-9-18(23)10-8-17/h7-12,14-16H,5-6,13H2,1-4H3,(H2,24,25,26)/t16-/m0/s1
InChIKeyQQMDODWOTHJBAS-INIZCTEOSA-N
MW388.48 g/mol
LogP5.53
Rot. Bonds9

About 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea

1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea (PubChem CID 71461196) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea
PubChem CID71461196
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2ccc(F)cc2)cc1OCCCC(C)C
InChIInChI=1S/C22H29FN2O3/c1-15(2)6-5-13-28-21-14-19(11-12-20(21)27-4)25-22(26)24-16(3)17-7-9-18(23)10-8-17/h7-12,14-16H,5-6,13H2,1-4H3,(H2,24,25,26)/t16-/m0/s1
InChIKeyQQMDODWOTHJBAS-INIZCTEOSA-N
XLogP5.53
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-Difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 883790
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 934870
1-(M-Anisyl)-3-benzylurea
CID 2822865
1-[2-(4-Fluoro-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 10915843
1-(1-Benzyl-propyl)-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 11760541
N-(4-ethoxybenzyl)-N'-phenylurea
CID 757706
N-[2-(4-chlorophenyl)ethyl]-N'-(3,4-dimethoxyphenyl)urea
CID 972007
4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
CID 2212069
1-(4-Methoxyphenyl)-3-(1-phenylethyl)urea
CID 2837289
N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-N'-(2-phenylethyl)ethane-1,2-diamide
CID 3154023
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-phenylurea
CID 3342378
1-(1,3-Benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea
CID 6467995

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea (CID 71461196) is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea is COc1ccc(NC(=O)N[C@@H](C)c2ccc(F)cc2)cc1OCCCC(C)C.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea?
The InChIKey is QQMDODWOTHJBAS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-15(2)6-5-13-28-21-14-19(11-12-20(21)27-4)25-22(26)24-16(3)17-7-9-18(23)10-8-17/h7-12,14-16H,5-6,13H2,1-4H3,(H2,24,25,26)/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea?
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea has a molecular weight of 388.48 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea is sourced from PubChem (CID 71461196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).