1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea

C17H20ClN3O — CID 38949067

IUPAC1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C17H20ClN3O/c1-21(2)15-9-7-13(8-10-15)11-19-17(22)20-12-14-5-3-4-6-16(14)18/h3-10H,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyCROOEWKGBNAADW-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.41
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea

1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea (PubChem CID 38949067) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
PubChem CID38949067
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C17H20ClN3O/c1-21(2)15-9-7-13(8-10-15)11-19-17(22)20-12-14-5-3-4-6-16(14)18/h3-10H,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyCROOEWKGBNAADW-UHFFFAOYSA-N
XLogP3.41
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133587
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
1-[[4-(dimethylamino)phenyl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41430913
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 38949164
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924358
1-[[4-(dimethylamino)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 38949763
1-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)methyl]urea
CID 108897773
1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 27869113
2-(2-chlorophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 53282907
1-[(2-chlorophenyl)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108891006
N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203
1-[(4-chlorophenyl)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108897128

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea (CID 38949067) is 1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea is CN(C)c1ccc(CNC(=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea?
The InChIKey is CROOEWKGBNAADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-21(2)15-9-7-13(8-10-15)11-19-17(22)20-12-14-5-3-4-6-16(14)18/h3-10H,11-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea?
1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea has a molecular weight of 317.82 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea is sourced from PubChem (CID 38949067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).