1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea

C28H26ClN3O — CID 134119794

IUPAC1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea
SMILESO=C(NCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C28H26ClN3O/c29-25-16-18-26(19-17-25)32-27(33)30-20-21-31-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,31H,20-21H2,(H2,30,32,33)
InChIKeyUCGCHEOOFGANCR-UHFFFAOYSA-N
MW455.99 g/mol
LogP6.04
Rot. Bonds8

About 1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea

1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea (PubChem CID 134119794) has the molecular formula C28H26ClN3O and a molecular weight of 455.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea
PubChem CID134119794
Molecular FormulaC28H26ClN3O
Molecular Weight455.99 g/mol
Exact Mass455.18
IUPAC Name1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea
SMILESO=C(NCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C28H26ClN3O/c29-25-16-18-26(19-17-25)32-27(33)30-20-21-31-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,31H,20-21H2,(H2,30,32,33)
InChIKeyUCGCHEOOFGANCR-UHFFFAOYSA-N
XLogP6.04
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[2-(4-phenylphenyl)ethyl]urea
CID 155436724
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
4-[2-(4-chlorophenyl)ethylcarbamoylamino]benzoic acid
CID 108891822
1-(4-chlorophenyl)-3-(2-pyrrol-1-ylethyl)urea
CID 110747680
1-[2-(2-bromophenyl)ethyl]-3-(4-chlorophenyl)urea
CID 108868699
1-(4-chlorophenyl)-3-(1-hydroxy-2-phenylpropan-2-yl)urea
CID 115621952
1-(4-chlorophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 6457397
1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
CID 62667276
1-[4-(4-chloroanilino)phenyl]-3-phenylurea
CID 112987034
1-(4-chlorophenyl)-3-[(2-hydroxy-2,2-diphenylacetyl)amino]urea
CID 4130294
1-(4-chlorophenyl)-3-(2-hydroxy-2-phenylethyl)urea
CID 15933957
1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea
CID 46647437

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea (CID 134119794) is 1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea is O=C(NCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea?
The InChIKey is UCGCHEOOFGANCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O/c29-25-16-18-26(19-17-25)32-27(33)30-20-21-31-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,31H,20-21H2,(H2,30,32,33).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea?
1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea has a molecular weight of 455.99 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea is sourced from PubChem (CID 134119794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).