3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea

C20H27N3O — CID 24664576

IUPAC3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea
SMILESCCN(CC)c1ccc(CN(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H27N3O/c1-4-23(5-2)19-13-11-18(12-14-19)16-22(3)20(24)21-15-17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3,(H,21,24)
InChIKeyLARSHIBWJWYVDB-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.87
Rot. Bonds7

About 3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea

3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea (PubChem CID 24664576) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea
PubChem CID24664576
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea
SMILESCCN(CC)c1ccc(CN(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H27N3O/c1-4-23(5-2)19-13-11-18(12-14-19)16-22(3)20(24)21-15-17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3,(H,21,24)
InChIKeyLARSHIBWJWYVDB-UHFFFAOYSA-N
XLogP3.87
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 38949413
N-[[4-(diethylamino)phenyl]methyl]-2-phenylacetamide
CID 99839692
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid
CID 163327241
1-benzyl-1-ethyl-3-[(4-methylphenyl)methyl]urea
CID 108899084
1-[[2-(aminomethyl)phenyl]methyl]-3-benzyl-1-methylurea
CID 107653273
1-benzyl-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 38151425
3-[[2-(diethylaminomethyl)phenyl]methyl]-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 52570254
N-benzyl-3-[[2-(N-ethylanilino)acetyl]amino]-N-methylbenzamide
CID 54808952
3-benzyl-1-hydroxy-1-methylurea
CID 22900753
2-[benzyl(methyl)amino]-N-[4-(diethylamino)phenyl]acetamide
CID 27133835
1-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 33253657

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea?
The IUPAC name of 3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea (CID 24664576) is 3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea.
What is the SMILES notation for 3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea?
The canonical SMILES for 3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea is CCN(CC)c1ccc(CN(C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea?
The InChIKey is LARSHIBWJWYVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-4-23(5-2)19-13-11-18(12-14-19)16-22(3)20(24)21-15-17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3,(H,21,24).
What are the key properties of 3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea?
3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea has a molecular weight of 325.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea is sourced from PubChem (CID 24664576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).