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

C18H22ClN3O — CID 110307179

IUPAC1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
SMILESCN(C)c1ccc(CCNC(=O)NCc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H22ClN3O/c1-22(2)17-8-6-14(7-9-17)10-11-20-18(23)21-13-15-4-3-5-16(19)12-15/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,23)
InChIKeyZEGBPAUBZOWYDN-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.45
Rot. Bonds6

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

1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea (PubChem CID 110307179) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
PubChem CID110307179
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
SMILESCN(C)c1ccc(CCNC(=O)NCc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H22ClN3O/c1-22(2)17-8-6-14(7-9-17)10-11-20-18(23)21-13-15-4-3-5-16(19)12-15/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,23)
InChIKeyZEGBPAUBZOWYDN-UHFFFAOYSA-N
XLogP3.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.45
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-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 16889424
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111358686
1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901405
1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 27869113
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228958
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
CID 86969964
N-[(3-chlorophenyl)methyl]-3-(dimethylamino)benzamide
CID 7922599
1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea
CID 47217383
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924358
1-[2-(3,5-dichlorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 60591409
3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889854

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea (CID 110307179) is 1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea is CN(C)c1ccc(CCNC(=O)NCc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea?
The InChIKey is ZEGBPAUBZOWYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-22(2)17-8-6-14(7-9-17)10-11-20-18(23)21-13-15-4-3-5-16(19)12-15/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea?
1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea has a molecular weight of 331.85 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea is sourced from PubChem (CID 110307179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).