4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide

C19H19ClIN3O2 — CID 112825618

IUPAC4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(I)cc1Cl)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19ClIN3O2/c20-16-13-15(21)7-8-17(16)22-19(26)24-10-4-9-23(11-12-24)18(25)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2,(H,22,26)
InChIKeyDOZNCCSMJSKTKV-UHFFFAOYSA-N
MW483.74 g/mol
LogP4.32
Rot. Bonds2

About 4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide

4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 112825618) has the molecular formula C19H19ClIN3O2 and a molecular weight of 483.74 g/mol. Its IUPAC name is 4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide
PubChem CID112825618
Molecular FormulaC19H19ClIN3O2
Molecular Weight483.74 g/mol
Exact Mass483.02
IUPAC Name4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(I)cc1Cl)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19ClIN3O2/c20-16-13-15(21)7-8-17(16)22-19(26)24-10-4-9-23(11-12-24)18(25)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2,(H,22,26)
InChIKeyDOZNCCSMJSKTKV-UHFFFAOYSA-N
XLogP4.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.74
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
CID 112826100
4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 24948679
azetidin-1-yl-(2-chloro-4-iodophenyl)methanone
CID 172647056
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide
CID 112825876
4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811610
N-(2-chloro-4-iodophenyl)-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 56556713
4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 112825360
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
CID 113112852

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide (CID 112825618) is 4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(I)cc1Cl)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is DOZNCCSMJSKTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClIN3O2/c20-16-13-15(21)7-8-17(16)22-19(26)24-10-4-9-23(11-12-24)18(25)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2,(H,22,26).
What are the key properties of 4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide?
4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 483.74 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112825618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).