1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide

C25H28Cl2IN3O — CID 173181065

IUPAC1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide
SMILESI.NC(=O)N(CCCN(CCc1ccc(Cl)cc1)Cc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C25H27Cl2N3O.HI/c26-22-13-11-20(12-14-22)15-18-29(19-21-7-4-5-10-24(21)27)16-6-17-30(25(28)31)23-8-2-1-3-9-23;/h1-5,7-14H,6,15-19H2,(H2,28,31);1H
InChIKeyQDBQDAKEARZWBQ-UHFFFAOYSA-N
MW584.33 g/mol
LogP6.63
Rot. Bonds10

About 1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide

1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide (PubChem CID 173181065) has the molecular formula C25H28Cl2IN3O and a molecular weight of 584.33 g/mol. Its IUPAC name is 1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide.

Molecular Properties

Compound Name1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide
PubChem CID173181065
Molecular FormulaC25H28Cl2IN3O
Molecular Weight584.33 g/mol
Exact Mass583.07
IUPAC Name1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide
SMILESI.NC(=O)N(CCCN(CCc1ccc(Cl)cc1)Cc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C25H27Cl2N3O.HI/c26-22-13-11-20(12-14-22)15-18-29(19-21-7-4-5-10-24(21)27)16-6-17-30(25(28)31)23-8-2-1-3-9-23;/h1-5,7-14H,6,15-19H2,(H2,28,31);1H
InChIKeyQDBQDAKEARZWBQ-UHFFFAOYSA-N
XLogP6.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.33
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide?
The IUPAC name of 1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide (CID 173181065) is 1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide.
What is the SMILES notation for 1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide?
The canonical SMILES for 1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide is I.NC(=O)N(CCCN(CCc1ccc(Cl)cc1)Cc1ccccc1Cl)c1ccccc1.
What is the InChIKey of 1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide?
The InChIKey is QDBQDAKEARZWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O.HI/c26-22-13-11-20(12-14-22)15-18-29(19-21-7-4-5-10-24(21)27)16-6-17-30(25(28)31)23-8-2-1-3-9-23;/h1-5,7-14H,6,15-19H2,(H2,28,31);1H.
What are the key properties of 1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide?
1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide has a molecular weight of 584.33 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide is sourced from PubChem (CID 173181065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).