1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea

C21H28N2O3 — CID 71454051

IUPAC1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea
SMILESCCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)cc(OC)c1
InChIInChI=1S/C21H28N2O3/c1-4-5-9-12-26-20-14-18(13-19(15-20)25-3)23-21(24)22-16(2)17-10-7-6-8-11-17/h6-8,10-11,13-16H,4-5,9,12H2,1-3H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyCHUKSHPJSWLECQ-INIZCTEOSA-N
MW356.47 g/mol
LogP5.15
Rot. Bonds9

About 1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea

1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea (PubChem CID 71454051) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea
PubChem CID71454051
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea
SMILESCCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)cc(OC)c1
InChIInChI=1S/C21H28N2O3/c1-4-5-9-12-26-20-14-18(13-19(15-20)25-3)23-21(24)22-16(2)17-10-7-6-8-11-17/h6-8,10-11,13-16H,4-5,9,12H2,1-3H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyCHUKSHPJSWLECQ-INIZCTEOSA-N
XLogP5.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea (CID 71454051) is 1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea is CCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)cc(OC)c1.
What is the InChIKey of 1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
The InChIKey is CHUKSHPJSWLECQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-5-9-12-26-20-14-18(13-19(15-20)25-3)23-21(24)22-16(2)17-10-7-6-8-11-17/h6-8,10-11,13-16H,4-5,9,12H2,1-3H3,(H2,22,23,24)/t16-/m0/s1.
What are the key properties of 1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea has a molecular weight of 356.47 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 71454051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).