1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea

C26H28Br2N2O — CID 11628084

IUPAC1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea
SMILESCCCCCCc1ccc(NC(=O)NC(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H28Br2N2O/c1-2-3-4-5-6-19-7-17-24(18-8-19)29-26(31)30-25(20-9-13-22(27)14-10-20)21-11-15-23(28)16-12-21/h7-18,25H,2-6H2,1H3,(H2,29,30,31)
InChIKeyLKIHDOVLNDPTJZ-UHFFFAOYSA-N
MW544.33 g/mol
LogP8.25
Rot. Bonds9

About 1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea

1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea (PubChem CID 11628084) has the molecular formula C26H28Br2N2O and a molecular weight of 544.33 g/mol. Its IUPAC name is 1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea.

Molecular Properties

Compound Name1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea
PubChem CID11628084
Molecular FormulaC26H28Br2N2O
Molecular Weight544.33 g/mol
Exact Mass542.06
IUPAC Name1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea
SMILESCCCCCCc1ccc(NC(=O)NC(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H28Br2N2O/c1-2-3-4-5-6-19-7-17-24(18-8-19)29-26(31)30-25(20-9-13-22(27)14-10-20)21-11-15-23(28)16-12-21/h7-18,25H,2-6H2,1H3,(H2,29,30,31)
InChIKeyLKIHDOVLNDPTJZ-UHFFFAOYSA-N
XLogP8.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.33
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
1-(4-butylphenyl)-3-pentan-3-ylurea
CID 17279678
1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea
CID 12985368
1-(4-heptylphenyl)-3-propylurea
CID 142021842
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
1-(2-bromoethyl)-3-(4-heptylphenyl)urea
CID 86013146
1-benzhydryl-3-(4-decoxyphenyl)urea
CID 4304974
1-(2-chloroethyl)-3-(4-decylphenyl)urea
CID 10382534
N-(4-heptylphenyl)heptanamide
CID 101077737
5-bromo-N-(4-pentylphenyl)pyridine-2-carboxamide
CID 63524951

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea?
The IUPAC name of 1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea (CID 11628084) is 1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea.
What is the SMILES notation for 1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea?
The canonical SMILES for 1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea is CCCCCCc1ccc(NC(=O)NC(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea?
The InChIKey is LKIHDOVLNDPTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Br2N2O/c1-2-3-4-5-6-19-7-17-24(18-8-19)29-26(31)30-25(20-9-13-22(27)14-10-20)21-11-15-23(28)16-12-21/h7-18,25H,2-6H2,1H3,(H2,29,30,31).
What are the key properties of 1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea?
1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea has a molecular weight of 544.33 g/mol, XLogP of 8.25, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea is sourced from PubChem (CID 11628084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).