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

C17H20ClN3O — CID 9114889

IUPAC1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea
SMILESCN(C)Cc1ccc(CNC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClN3O/c1-21(2)12-14-5-3-13(4-6-14)11-19-17(22)20-16-9-7-15(18)8-10-16/h3-10H,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyAUPXWIPEMFTOJN-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.72
Rot. Bonds5

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

1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea (PubChem CID 9114889) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea
PubChem CID9114889
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea
SMILESCN(C)Cc1ccc(CNC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClN3O/c1-21(2)12-14-5-3-13(4-6-14)11-19-17(22)20-16-9-7-15(18)8-10-16/h3-10H,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyAUPXWIPEMFTOJN-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea (CID 9114889) is 1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea is CN(C)Cc1ccc(CNC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea?
The InChIKey is AUPXWIPEMFTOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-21(2)12-14-5-3-13(4-6-14)11-19-17(22)20-16-9-7-15(18)8-10-16/h3-10H,11-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea?
1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea has a molecular weight of 317.82 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea is sourced from PubChem (CID 9114889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).