1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea

C17H19Cl2N3O — CID 57339424

IUPAC1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea
SMILESO=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1ccccc1
InChIInChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23)
InChIKeyFFIHIYODYIKHMJ-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.29
Rot. Bonds7

About 1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea

1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea (PubChem CID 57339424) has the molecular formula C17H19Cl2N3O and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea
PubChem CID57339424
Molecular FormulaC17H19Cl2N3O
Molecular Weight352.27 g/mol
Exact Mass351.09
IUPAC Name1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea
SMILESO=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1ccccc1
InChIInChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23)
InChIKeyFFIHIYODYIKHMJ-UHFFFAOYSA-N
XLogP4.29
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea?
The IUPAC name of 1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea (CID 57339424) is 1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea?
The canonical SMILES for 1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea is O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1ccccc1.
What is the InChIKey of 1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea?
The InChIKey is FFIHIYODYIKHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23).
What are the key properties of 1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea?
1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea has a molecular weight of 352.27 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea is sourced from PubChem (CID 57339424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).