1,1-bis(2,3-dibutylphenyl)urea

C29H44N2O — CID 67224268

IUPAC1,1-bis(2,3-dibutylphenyl)urea
SMILESCCCCc1cccc(N(C(N)=O)c2cccc(CCCC)c2CCCC)c1CCCC
InChIInChI=1S/C29H44N2O/c1-5-9-15-23-17-13-21-27(25(23)19-11-7-3)31(29(30)32)28-22-14-18-24(16-10-6-2)26(28)20-12-8-4/h13-14,17-18,21-22H,5-12,15-16,19-20H2,1-4H3,(H2,30,32)
InChIKeyFOFYKWLPBDVWOX-UHFFFAOYSA-N
MW436.68 g/mol
LogP8.27
Rot. Bonds14

About 1,1-bis(2,3-dibutylphenyl)urea

1,1-bis(2,3-dibutylphenyl)urea (PubChem CID 67224268) has the molecular formula C29H44N2O and a molecular weight of 436.68 g/mol. Its IUPAC name is 1,1-bis(2,3-dibutylphenyl)urea.

Molecular Properties

Compound Name1,1-bis(2,3-dibutylphenyl)urea
PubChem CID67224268
Molecular FormulaC29H44N2O
Molecular Weight436.68 g/mol
Exact Mass436.35
IUPAC Name1,1-bis(2,3-dibutylphenyl)urea
SMILESCCCCc1cccc(N(C(N)=O)c2cccc(CCCC)c2CCCC)c1CCCC
InChIInChI=1S/C29H44N2O/c1-5-9-15-23-17-13-21-27(25(23)19-11-7-3)31(29(30)32)28-22-14-18-24(16-10-6-2)26(28)20-12-8-4/h13-14,17-18,21-22H,5-12,15-16,19-20H2,1-4H3,(H2,30,32)
InChIKeyFOFYKWLPBDVWOX-UHFFFAOYSA-N
XLogP8.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 163670855
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CID 175243703
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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2,3-dibutylphenyl)urea?
The IUPAC name of 1,1-bis(2,3-dibutylphenyl)urea (CID 67224268) is 1,1-bis(2,3-dibutylphenyl)urea.
What is the SMILES notation for 1,1-bis(2,3-dibutylphenyl)urea?
The canonical SMILES for 1,1-bis(2,3-dibutylphenyl)urea is CCCCc1cccc(N(C(N)=O)c2cccc(CCCC)c2CCCC)c1CCCC.
What is the InChIKey of 1,1-bis(2,3-dibutylphenyl)urea?
The InChIKey is FOFYKWLPBDVWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O/c1-5-9-15-23-17-13-21-27(25(23)19-11-7-3)31(29(30)32)28-22-14-18-24(16-10-6-2)26(28)20-12-8-4/h13-14,17-18,21-22H,5-12,15-16,19-20H2,1-4H3,(H2,30,32).
What are the key properties of 1,1-bis(2,3-dibutylphenyl)urea?
1,1-bis(2,3-dibutylphenyl)urea has a molecular weight of 436.68 g/mol, XLogP of 8.27, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2,3-dibutylphenyl)urea is sourced from PubChem (CID 67224268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).