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

C16H18N2O3 — CID 71457565

IUPAC1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea
SMILESCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1O
InChIInChI=1S/C16H18N2O3/c1-11(12-6-4-3-5-7-12)17-16(20)18-13-8-9-14(19)15(10-13)21-2/h3-11,19H,1-2H3,(H2,17,18,20)/t11-/m0/s1
InChIKeyDUORQLYKUKFYQC-NSHDSACASA-N
MW286.33 g/mol
LogP3.28
Rot. Bonds4

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

1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea (PubChem CID 71457565) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea
PubChem CID71457565
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea
SMILESCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1O
InChIInChI=1S/C16H18N2O3/c1-11(12-6-4-3-5-7-12)17-16(20)18-13-8-9-14(19)15(10-13)21-2/h3-11,19H,1-2H3,(H2,17,18,20)/t11-/m0/s1
InChIKeyDUORQLYKUKFYQC-NSHDSACASA-N
XLogP3.28
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea (CID 71457565) is 1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea is COc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1O.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
The InChIKey is DUORQLYKUKFYQC-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(12-6-4-3-5-7-12)17-16(20)18-13-8-9-14(19)15(10-13)21-2/h3-11,19H,1-2H3,(H2,17,18,20)/t11-/m0/s1.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea has a molecular weight of 286.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 71457565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).