1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea

C22H30N2O3 — CID 71459460

IUPAC1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea
SMILESCCCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC
InChIInChI=1S/C22H30N2O3/c1-4-5-6-10-15-27-21-16-19(13-14-20(21)26-3)24-22(25)23-17(2)18-11-8-7-9-12-18/h7-9,11-14,16-17H,4-6,10,15H2,1-3H3,(H2,23,24,25)/t17-/m0/s1
InChIKeyZPJYRSCOGNMDRK-KRWDZBQOSA-N
MW370.49 g/mol
LogP5.54
Rot. Bonds10

About 1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea

1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea (PubChem CID 71459460) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea
PubChem CID71459460
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea
SMILESCCCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC
InChIInChI=1S/C22H30N2O3/c1-4-5-6-10-15-27-21-16-19(13-14-20(21)26-3)24-22(25)23-17(2)18-11-8-7-9-12-18/h7-9,11-14,16-17H,4-6,10,15H2,1-3H3,(H2,23,24,25)/t17-/m0/s1
InChIKeyZPJYRSCOGNMDRK-KRWDZBQOSA-N
XLogP5.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.54
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

AAE-M-PBP-amine
CID 24763223
1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-(3-methoxyphenyl)urea
CID 10298567
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
Urea, N-methoxy-N-methyl-N'-(4-(2-(4-methylphenyl)ethoxy)phenyl)-
CID 93385
(2,3-Dihydro-1,4-benzodioxin-6-yl)urea
CID 3837306
1-(P-Anisyl)-3-benzylurea
CID 2822852
1-(M-Anisyl)-3-benzylurea
CID 2822865
3-(M-Anisyl)-1,1-dibenzylurea
CID 3411091
1-(2,3-dihydro-1H-inden-5-yl)-3-(3,4-dimethoxyphenyl)urea
CID 6465440
1-[2-(4-Fluoro-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 10915843
1-[2-(4-Methoxy-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 11025578

Frequently Asked Questions

What is the IUPAC name of 1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea (CID 71459460) is 1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea is CCCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC.
What is the InChIKey of 1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
The InChIKey is ZPJYRSCOGNMDRK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-4-5-6-10-15-27-21-16-19(13-14-20(21)26-3)24-22(25)23-17(2)18-11-8-7-9-12-18/h7-9,11-14,16-17H,4-6,10,15H2,1-3H3,(H2,23,24,25)/t17-/m0/s1.
What are the key properties of 1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea has a molecular weight of 370.49 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexoxy-4-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 71459460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).