1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea

C29H24N2O — CID 42657103

IUPAC1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea
SMILESCc1ccc(N(Cc2c3ccccc3cc3ccccc23)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C29H24N2O/c1-21-15-17-25(18-16-21)31(29(32)30-24-11-3-2-4-12-24)20-28-26-13-7-5-9-22(26)19-23-10-6-8-14-27(23)28/h2-19H,20H2,1H3,(H,30,32)
InChIKeyJEBLRWJZMPXYKW-UHFFFAOYSA-N
MW416.52 g/mol
LogP7.54
Rot. Bonds4

About 1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea

1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea (PubChem CID 42657103) has the molecular formula C29H24N2O and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea.

Molecular Properties

Compound Name1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea
PubChem CID42657103
Molecular FormulaC29H24N2O
Molecular Weight416.52 g/mol
Exact Mass416.19
IUPAC Name1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea
SMILESCc1ccc(N(Cc2c3ccccc3cc3ccccc23)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C29H24N2O/c1-21-15-17-25(18-16-21)31(29(32)30-24-11-3-2-4-12-24)20-28-26-13-7-5-9-22(26)19-23-10-6-8-14-27(23)28/h2-19H,20H2,1H3,(H,30,32)
InChIKeyJEBLRWJZMPXYKW-UHFFFAOYSA-N
XLogP7.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea
CID 129012475
N-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]-4-methylbenzamide
CID 42705451
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-2,2-diphenylacetamide
CID 42726048
1-(4-fluorophenyl)-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-phenylurea
CID 42705478
3-(4-bromophenyl)-1-(4-methylphenyl)-1-(3-phenylprop-2-enyl)urea
CID 4022936
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea
CID 42726273
N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]benzamide
CID 42705527
2-[4-chloro-N-(phenylcarbamoyl)anilino]acetic acid
CID 60829611
2-chloro-N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]-2-phenylacetamide
CID 4661824
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-phenyl-1-[4-(trifluoromethyl)phenyl]urea
CID 162617787
1-[[4-(dimethylamino)phenyl]methyl]-1-(4-methoxyphenyl)-3-(3-methylphenyl)urea
CID 42706243

Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea?
The IUPAC name of 1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea (CID 42657103) is 1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea.
What is the SMILES notation for 1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea?
The canonical SMILES for 1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea is Cc1ccc(N(Cc2c3ccccc3cc3ccccc23)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea?
The InChIKey is JEBLRWJZMPXYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O/c1-21-15-17-25(18-16-21)31(29(32)30-24-11-3-2-4-12-24)20-28-26-13-7-5-9-22(26)19-23-10-6-8-14-27(23)28/h2-19H,20H2,1H3,(H,30,32).
What are the key properties of 1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea?
1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea has a molecular weight of 416.52 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea is sourced from PubChem (CID 42657103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).