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

C17H20ClN3O — CID 27871674

IUPAC3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H20ClN3O/c1-20(2)16-9-7-13(8-10-16)12-21(3)17(22)19-15-6-4-5-14(18)11-15/h4-11H,12H2,1-3H3,(H,19,22)
InChIKeyMSLZOVWXAYMDLF-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.07
Rot. Bonds4

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

3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea (PubChem CID 27871674) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
PubChem CID27871674
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H20ClN3O/c1-20(2)16-9-7-13(8-10-16)12-21(3)17(22)19-15-6-4-5-14(18)11-15/h4-11H,12H2,1-3H3,(H,19,22)
InChIKeyMSLZOVWXAYMDLF-UHFFFAOYSA-N
XLogP4.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.07
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-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868392
1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 27869113
1-[(4-ethylphenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868172
1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 31770987
1-[[4-(aminomethyl)phenyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 60921949
N'-(3-chlorophenyl)-N-[3-(dimethylamino)phenyl]oxamide
CID 108516523
3-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
CID 47172079
N-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl-methylamino]acetamide
CID 9041038
2-(3-chloroanilino)-N-[4-(dimethylamino)phenyl]acetamide
CID 109008440
1-[2-(3-chlorophenoxy)ethyl]-3-(3-chlorophenyl)-1-methylurea
CID 24528515
3-acetamido-N-[(3-chlorophenyl)methyl]-N-methylbenzamide
CID 27795286
1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea
CID 27868795

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
The IUPAC name of 3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea (CID 27871674) is 3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea is CN(Cc1ccc(N(C)C)cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
The InChIKey is MSLZOVWXAYMDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-20(2)16-9-7-13(8-10-16)12-21(3)17(22)19-15-6-4-5-14(18)11-15/h4-11H,12H2,1-3H3,(H,19,22).
What are the key properties of 3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea has a molecular weight of 317.82 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea is sourced from PubChem (CID 27871674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).