1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea

C34H54N2O — CID 154191574

IUPAC1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(Cc1ccccc1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C34H54N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-36(29-32-23-20-19-21-24-32)34(37)35-33-26-25-30(2)28-31(33)3/h19-21,23-26,28H,4-18,22,27,29H2,1-3H3,(H,35,37)
InChIKeyGCUUBNPJKKKFBD-UHFFFAOYSA-N
MW506.82 g/mol
LogP10.60
Rot. Bonds20

About 1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea

1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea (PubChem CID 154191574) has the molecular formula C34H54N2O and a molecular weight of 506.82 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea.

Molecular Properties

Compound Name1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
PubChem CID154191574
Molecular FormulaC34H54N2O
Molecular Weight506.82 g/mol
Exact Mass506.42
IUPAC Name1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(Cc1ccccc1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C34H54N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-36(29-32-23-20-19-21-24-32)34(37)35-33-26-25-30(2)28-31(33)3/h19-21,23-26,28H,4-18,22,27,29H2,1-3H3,(H,35,37)
InChIKeyGCUUBNPJKKKFBD-UHFFFAOYSA-N
XLogP10.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
CID 15137562
1-butyl-3-(2,4-dimethylphenyl)-1-(3-phenylpropyl)urea
CID 15137572
[4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4593867
1-benzyl-3-(2,4-dimethylphenyl)-1-methylurea
CID 108988864
N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3284665
1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
CID 15137699
1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea
CID 15137604
1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea
CID 71318039
2-[[benzyl(pentyl)carbamoyl]amino]acetic acid
CID 70441420
3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120344
N-benzyl-N-dodecyl-2-methylprop-2-enamide
CID 141486609
2-[acetyl(3-phenylpropyl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 113165855

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea?
The IUPAC name of 1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea (CID 154191574) is 1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea.
What is the SMILES notation for 1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea?
The canonical SMILES for 1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea is CCCCCCCCCCCCCCCCCCN(Cc1ccccc1)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of 1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea?
The InChIKey is GCUUBNPJKKKFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-36(29-32-23-20-19-21-24-32)34(37)35-33-26-25-30(2)28-31(33)3/h19-21,23-26,28H,4-18,22,27,29H2,1-3H3,(H,35,37).
What are the key properties of 1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea?
1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea has a molecular weight of 506.82 g/mol, XLogP of 10.60, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea is sourced from PubChem (CID 154191574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).