1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea

C25H32N4O2 — CID 10002234

IUPAC1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
SMILESCc1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NCC(C)(C)C
InChIInChI=1S/C25H32N4O2/c1-19-10-8-13-22(23(19)28-24(30)26-17-25(2,3)4)31-15-9-14-29-16-21(27-18-29)20-11-6-5-7-12-20/h5-8,10-13,16,18H,9,14-15,17H2,1-4H3,(H2,26,28,30)
InChIKeyHKJABPRCUTTYMD-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.50
Rot. Bonds8

About 1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea

1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea (PubChem CID 10002234) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
PubChem CID10002234
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea
SMILESCc1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NCC(C)(C)C
InChIInChI=1S/C25H32N4O2/c1-19-10-8-13-22(23(19)28-24(30)26-17-25(2,3)4)31-15-9-14-29-16-21(27-18-29)20-11-6-5-7-12-20/h5-8,10-13,16,18H,9,14-15,17H2,1-4H3,(H2,26,28,30)
InChIKeyHKJABPRCUTTYMD-UHFFFAOYSA-N
XLogP5.50
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.50
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-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea (CID 10002234) is 1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea is Cc1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NCC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
The InChIKey is HKJABPRCUTTYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-19-10-8-13-22(23(19)28-24(30)26-17-25(2,3)4)31-15-9-14-29-16-21(27-18-29)20-11-6-5-7-12-20/h5-8,10-13,16,18H,9,14-15,17H2,1-4H3,(H2,26,28,30).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea?
1-(2,2-dimethylpropyl)-3-[2-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea has a molecular weight of 420.56 g/mol, XLogP of 5.50, 8 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-methyl-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]urea is sourced from PubChem (CID 10002234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).