1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea

C28H46N4O — CID 10575716

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea
SMILESCCCCCCCCCCCCn1cnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C28H46N4O/c1-6-7-8-9-10-11-12-13-14-15-19-32-20-26(29-21-32)30-28(33)31-27-24(22(2)3)17-16-18-25(27)23(4)5/h16-18,20-23H,6-15,19H2,1-5H3,(H2,30,31,33)
InChIKeyPGOQMVRMMUVLON-UHFFFAOYSA-N
MW454.70 g/mol
LogP8.69
Rot. Bonds15

About 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea

1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea (PubChem CID 10575716) has the molecular formula C28H46N4O and a molecular weight of 454.70 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea
PubChem CID10575716
Molecular FormulaC28H46N4O
Molecular Weight454.70 g/mol
Exact Mass454.37
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea
SMILESCCCCCCCCCCCCn1cnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C28H46N4O/c1-6-7-8-9-10-11-12-13-14-15-19-32-20-26(29-21-32)30-28(33)31-27-24(22(2)3)17-16-18-25(27)23(4)5/h16-18,20-23H,6-15,19H2,1-5H3,(H2,30,31,33)
InChIKeyPGOQMVRMMUVLON-UHFFFAOYSA-N
XLogP8.69
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 58.69
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-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea (CID 10575716) is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea is CCCCCCCCCCCCn1cnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea?
The InChIKey is PGOQMVRMMUVLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O/c1-6-7-8-9-10-11-12-13-14-15-19-32-20-26(29-21-32)30-28(33)31-27-24(22(2)3)17-16-18-25(27)23(4)5/h16-18,20-23H,6-15,19H2,1-5H3,(H2,30,31,33).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea has a molecular weight of 454.70 g/mol, XLogP of 8.69, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecylimidazol-4-yl)urea is sourced from PubChem (CID 10575716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).