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

C27H40N2O — CID 15137562

IUPAC1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
SMILESCCCCCCCCCCCN(Cc1ccccc1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C27H40N2O/c1-4-5-6-7-8-9-10-11-15-20-29(22-25-16-13-12-14-17-25)27(30)28-26-19-18-23(2)21-24(26)3/h12-14,16-19,21H,4-11,15,20,22H2,1-3H3,(H,28,30)
InChIKeyJVNRLCNTRINRBJ-UHFFFAOYSA-N
MW408.63 g/mol
LogP7.87
Rot. Bonds13

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

1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea (PubChem CID 15137562) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea.

Molecular Properties

Compound Name1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
PubChem CID15137562
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
SMILESCCCCCCCCCCCN(Cc1ccccc1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C27H40N2O/c1-4-5-6-7-8-9-10-11-15-20-29(22-25-16-13-12-14-17-25)27(30)28-26-19-18-23(2)21-24(26)3/h12-14,16-19,21H,4-11,15,20,22H2,1-3H3,(H,28,30)
InChIKeyJVNRLCNTRINRBJ-UHFFFAOYSA-N
XLogP7.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.87
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-octadecylurea
CID 154191574
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-undecylurea?
The IUPAC name of 1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea (CID 15137562) is 1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea.
What is the SMILES notation for 1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea?
The canonical SMILES for 1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea is CCCCCCCCCCCN(Cc1ccccc1)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of 1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea?
The InChIKey is JVNRLCNTRINRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O/c1-4-5-6-7-8-9-10-11-15-20-29(22-25-16-13-12-14-17-25)27(30)28-26-19-18-23(2)21-24(26)3/h12-14,16-19,21H,4-11,15,20,22H2,1-3H3,(H,28,30).
What are the key properties of 1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea?
1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea has a molecular weight of 408.63 g/mol, XLogP of 7.87, 13 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-undecylurea is sourced from PubChem (CID 15137562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).