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

C16H18ClN3O — CID 27869113

IUPAC1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H18ClN3O/c1-20(2)15-8-6-12(7-9-15)11-18-16(21)19-14-5-3-4-13(17)10-14/h3-10H,11H2,1-2H3,(H2,18,19,21)
InChIKeyIVKQWHDTCYRBJP-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.73
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea (PubChem CID 27869113) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
PubChem CID27869113
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H18ClN3O/c1-20(2)15-8-6-12(7-9-15)11-18-16(21)19-14-5-3-4-13(17)10-14/h3-10H,11H2,1-2H3,(H2,18,19,21)
InChIKeyIVKQWHDTCYRBJP-UHFFFAOYSA-N
XLogP3.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.73
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

3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 27871674
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
N-[3-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108884075
1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
CID 110307179
1-(3-chlorophenyl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 63312020
1-(3-chlorophenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 10020988
1-[(3-bromophenyl)methyl]-3-(3-chlorophenyl)urea
CID 60969136
N-(3-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 52998743
1-(3-chlorophenyl)-3-[(1-methylpyrrol-3-yl)methyl]urea
CID 110775115
1-(3-chlorophenyl)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]urea
CID 7496603
1-[[3-(dimethylamino)phenyl]methyl]-3-phenylurea
CID 110472246
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea (CID 27869113) is 1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea is CN(C)c1ccc(CNC(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea?
The InChIKey is IVKQWHDTCYRBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-20(2)15-8-6-12(7-9-15)11-18-16(21)19-14-5-3-4-13(17)10-14/h3-10H,11H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea?
1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea has a molecular weight of 303.79 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea is sourced from PubChem (CID 27869113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).