1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea

C27H36N4O2 — CID 10026692

IUPAC1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea
SMILESCCc1c(-c2ccccc2)ncn1CCCOc1cccc(C)c1NC(=O)NCC(C)(C)C
InChIInChI=1S/C27H36N4O2/c1-6-22-25(21-13-8-7-9-14-21)29-19-31(22)16-11-17-33-23-15-10-12-20(2)24(23)30-26(32)28-18-27(3,4)5/h7-10,12-15,19H,6,11,16-18H2,1-5H3,(H2,28,30,32)
InChIKeyLLSUZIXNIHAHDI-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.06
Rot. Bonds9

About 1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea

1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea (PubChem CID 10026692) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea
PubChem CID10026692
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea
SMILESCCc1c(-c2ccccc2)ncn1CCCOc1cccc(C)c1NC(=O)NCC(C)(C)C
InChIInChI=1S/C27H36N4O2/c1-6-22-25(21-13-8-7-9-14-21)29-19-31(22)16-11-17-33-23-15-10-12-20(2)24(23)30-26(32)28-18-27(3,4)5/h7-10,12-15,19H,6,11,16-18H2,1-5H3,(H2,28,30,32)
InChIKeyLLSUZIXNIHAHDI-UHFFFAOYSA-N
XLogP6.06
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.06
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-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea (CID 10026692) is 1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea is CCc1c(-c2ccccc2)ncn1CCCOc1cccc(C)c1NC(=O)NCC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea?
The InChIKey is LLSUZIXNIHAHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-6-22-25(21-13-8-7-9-14-21)29-19-31(22)16-11-17-33-23-15-10-12-20(2)24(23)30-26(32)28-18-27(3,4)5/h7-10,12-15,19H,6,11,16-18H2,1-5H3,(H2,28,30,32).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea?
1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea has a molecular weight of 448.61 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[2-[3-(5-ethyl-4-phenylimidazol-1-yl)propoxy]-6-methylphenyl]urea is sourced from PubChem (CID 10026692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).