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

C22H29BrN2O3 — CID 71450411

IUPAC1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2cccc(Br)c2)cc1OCCCC(C)C
InChIInChI=1S/C22H29BrN2O3/c1-15(2)7-6-12-28-21-14-19(10-11-20(21)27-4)25-22(26)24-16(3)17-8-5-9-18(23)13-17/h5,8-11,13-16H,6-7,12H2,1-4H3,(H2,24,25,26)/t16-/m0/s1
InChIKeyVRNLUFLMGIQYNU-INIZCTEOSA-N
MW449.39 g/mol
LogP6.16
Rot. Bonds9

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

1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea (PubChem CID 71450411) has the molecular formula C22H29BrN2O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea
PubChem CID71450411
Molecular FormulaC22H29BrN2O3
Molecular Weight449.39 g/mol
Exact Mass448.14
IUPAC Name1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2cccc(Br)c2)cc1OCCCC(C)C
InChIInChI=1S/C22H29BrN2O3/c1-15(2)7-6-12-28-21-14-19(10-11-20(21)27-4)25-22(26)24-16(3)17-8-5-9-18(23)13-17/h5,8-11,13-16H,6-7,12H2,1-4H3,(H2,24,25,26)/t16-/m0/s1
InChIKeyVRNLUFLMGIQYNU-INIZCTEOSA-N
XLogP6.16
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 56.16
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-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea?
The IUPAC name of 1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea (CID 71450411) is 1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea is COc1ccc(NC(=O)N[C@@H](C)c2cccc(Br)c2)cc1OCCCC(C)C.
What is the InChIKey of 1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea?
The InChIKey is VRNLUFLMGIQYNU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29BrN2O3/c1-15(2)7-6-12-28-21-14-19(10-11-20(21)27-4)25-22(26)24-16(3)17-8-5-9-18(23)13-17/h5,8-11,13-16H,6-7,12H2,1-4H3,(H2,24,25,26)/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea?
1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea has a molecular weight of 449.39 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea is sourced from PubChem (CID 71450411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).