1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea

C31H28N2O2 — CID 3297746

IUPAC1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea
SMILESCOc1cccc(NC(=O)N(CCc2ccccc2)Cc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C31H28N2O2/c1-35-27-15-9-14-26(21-27)32-31(34)33(19-18-23-10-3-2-4-11-23)22-30-28-16-7-5-12-24(28)20-25-13-6-8-17-29(25)30/h2-17,20-21H,18-19,22H2,1H3,(H,32,34)
InChIKeySIPIMCZNPFOZPL-UHFFFAOYSA-N
MW460.58 g/mol
LogP7.28
Rot. Bonds7

About 1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea

1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea (PubChem CID 3297746) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea
PubChem CID3297746
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Name1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea
SMILESCOc1cccc(NC(=O)N(CCc2ccccc2)Cc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C31H28N2O2/c1-35-27-15-9-14-26(21-27)32-31(34)33(19-18-23-10-3-2-4-11-23)22-30-28-16-7-5-12-24(28)20-25-13-6-8-17-29(25)30/h2-17,20-21H,18-19,22H2,1H3,(H,32,34)
InChIKeySIPIMCZNPFOZPL-UHFFFAOYSA-N
XLogP7.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(9-ethylcarbazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea
CID 3673901
N-(3-methoxyphenyl)-2-[methyl(2-phenylethyl)amino]acetamide
CID 8555015
N-(3-methoxyphenyl)-4-phenylbutanamide
CID 683926
1-(3,3-diphenylpropyl)-3-(3-methoxyphenyl)-1-(2-methylpropyl)urea
CID 25175472
1,1-bis(2-methoxyethyl)-3-(3-methoxyphenyl)urea
CID 108869156
N',N'-dibenzyl-N-(3-methoxyphenyl)oxamide
CID 108519571
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42725112
3-[2-aminoethyl(2-phenylethyl)amino]-N-(3-methoxyphenyl)propanamide
CID 120871619
N-benzyl-2-(3-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 55331004
2-[acetyl(benzyl)amino]-N-(3-methoxyphenyl)acetamide
CID 113161287
N-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl-methylamino]acetamide
CID 8555397
2-(3-acetamidophenoxy)-N-benzyl-N-(2-phenylethyl)acetamide
CID 7698005

Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea?
The IUPAC name of 1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea (CID 3297746) is 1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea?
The canonical SMILES for 1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea is COc1cccc(NC(=O)N(CCc2ccccc2)Cc2c3ccccc3cc3ccccc23)c1.
What is the InChIKey of 1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea?
The InChIKey is SIPIMCZNPFOZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2/c1-35-27-15-9-14-26(21-27)32-31(34)33(19-18-23-10-3-2-4-11-23)22-30-28-16-7-5-12-24(28)20-25-13-6-8-17-29(25)30/h2-17,20-21H,18-19,22H2,1H3,(H,32,34).
What are the key properties of 1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea?
1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea has a molecular weight of 460.58 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 3297746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).