1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea

C31H38N2O — CID 3576994

IUPAC1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
SMILESCCCCCC(=Cc1ccccc1)CN(CCc1ccccc1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C31H38N2O/c1-4-5-8-20-29(23-28-18-11-7-12-19-28)24-33(22-21-27-16-9-6-10-17-27)31(34)32-30-25(2)14-13-15-26(30)3/h6-7,9-19,23H,4-5,8,20-22,24H2,1-3H3,(H,32,34)
InChIKeyWFRLUDXNLCZTJV-UHFFFAOYSA-N
MW454.66 g/mol
LogP8.04
Rot. Bonds11

About 1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea

1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea (PubChem CID 3576994) has the molecular formula C31H38N2O and a molecular weight of 454.66 g/mol. Its IUPAC name is 1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
PubChem CID3576994
Molecular FormulaC31H38N2O
Molecular Weight454.66 g/mol
Exact Mass454.30
IUPAC Name1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
SMILESCCCCCC(=Cc1ccccc1)CN(CCc1ccccc1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C31H38N2O/c1-4-5-8-20-29(23-28-18-11-7-12-19-28)24-33(22-21-27-16-9-6-10-17-27)31(34)32-30-25(2)14-13-15-26(30)3/h6-7,9-19,23H,4-5,8,20-22,24H2,1-3H3,(H,32,34)
InChIKeyWFRLUDXNLCZTJV-UHFFFAOYSA-N
XLogP8.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 58.04
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

N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide
CID 42703257
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
CID 42699849
1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea
CID 3963616
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea
CID 42700281
3-benzylideneoctanoate
CID 20981574
[(2Z)-2-benzylideneheptyl] acetate
CID 5371723
N-[(5-methylfuran-2-yl)methyl]-2-[(2-methylphenyl)carbamoyl-pentylamino]-N-(2-phenylethyl)acetamide
CID 3531802
1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 5139613
1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea
CID 42700321
6-amino-N-[(2Z)-2-benzylideneheptyl]-N-(2-methylpropyl)hexanamide
CID 6247566
1,1-dibenzyl-3-(2-ethyl-6-methylphenyl)urea
CID 3835143

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea?
The IUPAC name of 1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea (CID 3576994) is 1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea?
The canonical SMILES for 1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea is CCCCCC(=Cc1ccccc1)CN(CCc1ccccc1)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea?
The InChIKey is WFRLUDXNLCZTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O/c1-4-5-8-20-29(23-28-18-11-7-12-19-28)24-33(22-21-27-16-9-6-10-17-27)31(34)32-30-25(2)14-13-15-26(30)3/h6-7,9-19,23H,4-5,8,20-22,24H2,1-3H3,(H,32,34).
What are the key properties of 1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea?
1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea has a molecular weight of 454.66 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 3576994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).