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

C25H36N2O4 — CID 71455775

IUPAC1-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea
SMILESCOc1ccc(NC(=O)N(CCCO)[C@@H](C)c2ccccc2)cc1OCCCC(C)C
InChIInChI=1S/C25H36N2O4/c1-19(2)10-8-17-31-24-18-22(13-14-23(24)30-4)26-25(29)27(15-9-16-28)20(3)21-11-6-5-7-12-21/h5-7,11-14,18-20,28H,8-10,15-17H2,1-4H3,(H,26,29)/t20-/m0/s1
InChIKeyUXGARXQTRXACPC-FQEVSTJZSA-N
MW428.57 g/mol
LogP5.49
Rot. Bonds12

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

1-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea (PubChem CID 71455775) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea
PubChem CID71455775
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name1-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea
SMILESCOc1ccc(NC(=O)N(CCCO)[C@@H](C)c2ccccc2)cc1OCCCC(C)C
InChIInChI=1S/C25H36N2O4/c1-19(2)10-8-17-31-24-18-22(13-14-23(24)30-4)26-25(29)27(15-9-16-28)20(3)21-11-6-5-7-12-21/h5-7,11-14,18-20,28H,8-10,15-17H2,1-4H3,(H,26,29)/t20-/m0/s1
InChIKeyUXGARXQTRXACPC-FQEVSTJZSA-N
XLogP5.49
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea (CID 71455775) is 1-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea is COc1ccc(NC(=O)N(CCCO)[C@@H](C)c2ccccc2)cc1OCCCC(C)C.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea?
The InChIKey is UXGARXQTRXACPC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-19(2)10-8-17-31-24-18-22(13-14-23(24)30-4)26-25(29)27(15-9-16-28)20(3)21-11-6-5-7-12-21/h5-7,11-14,18-20,28H,8-10,15-17H2,1-4H3,(H,26,29)/t20-/m0/s1.
What are the key properties of 1-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea?
1-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea has a molecular weight of 428.57 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 71455775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).