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

C22H30N2O3 — CID 57384050

IUPAC1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1OCCCC(C)C
InChIInChI=1S/C22H30N2O3/c1-16(2)9-8-14-27-21-15-19(12-13-20(21)26-4)24-22(25)23-17(3)18-10-6-5-7-11-18/h5-7,10-13,15-17H,8-9,14H2,1-4H3,(H2,23,24,25)/t17-/m0/s1
InChIKeySGILLUBNDPLABH-KRWDZBQOSA-N
MW370.49 g/mol
LogP5.39
Rot. Bonds9

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

1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea (PubChem CID 57384050) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
PubChem CID57384050
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1OCCCC(C)C
InChIInChI=1S/C22H30N2O3/c1-16(2)9-8-14-27-21-15-19(12-13-20(21)26-4)24-22(25)23-17(3)18-10-6-5-7-11-18/h5-7,10-13,15-17H,8-9,14H2,1-4H3,(H2,23,24,25)/t17-/m0/s1
InChIKeySGILLUBNDPLABH-KRWDZBQOSA-N
XLogP5.39
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.39
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea (CID 57384050) is 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea is COc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1OCCCC(C)C.
What is the InChIKey of 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea?
The InChIKey is SGILLUBNDPLABH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-16(2)9-8-14-27-21-15-19(12-13-20(21)26-4)24-22(25)23-17(3)18-10-6-5-7-11-18/h5-7,10-13,15-17H,8-9,14H2,1-4H3,(H2,23,24,25)/t17-/m0/s1.
What are the key properties of 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea?
1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea has a molecular weight of 370.49 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 57384050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).