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

C20H26N2O2 — CID 71455779

IUPAC1-(3-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea
SMILESCCCCCOc1cccc(NC(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C20H26N2O2/c1-3-4-8-14-24-19-13-9-12-18(15-19)22-20(23)21-16(2)17-10-6-5-7-11-17/h5-7,9-13,15-16H,3-4,8,14H2,1-2H3,(H2,21,22,23)/t16-/m0/s1
InChIKeyZJAJKGSVGJNVLN-INIZCTEOSA-N
MW326.44 g/mol
LogP5.14
Rot. Bonds8

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

1-(3-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea (PubChem CID 71455779) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(3-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-(3-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea
PubChem CID71455779
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-(3-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea
SMILESCCCCCOc1cccc(NC(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C20H26N2O2/c1-3-4-8-14-24-19-13-9-12-18(15-19)22-20(23)21-16(2)17-10-6-5-7-11-17/h5-7,9-13,15-16H,3-4,8,14H2,1-2H3,(H2,21,22,23)/t16-/m0/s1
InChIKeyZJAJKGSVGJNVLN-INIZCTEOSA-N
XLogP5.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-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-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-(3-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea (CID 71455779) is 1-(3-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-(3-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-(3-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea is CCCCCOc1cccc(NC(=O)N[C@@H](C)c2ccccc2)c1.
What is the InChIKey of 1-(3-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
The InChIKey is ZJAJKGSVGJNVLN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-3-4-8-14-24-19-13-9-12-18(15-19)22-20(23)21-16(2)17-10-6-5-7-11-17/h5-7,9-13,15-16H,3-4,8,14H2,1-2H3,(H2,21,22,23)/t16-/m0/s1.
What are the key properties of 1-(3-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea?
1-(3-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea has a molecular weight of 326.44 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 71455779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).