4-iodo-2-phenyl-3-piperazin-1-ylbenzamide

C17H18IN3O — CID 67756866

IUPAC4-iodo-2-phenyl-3-piperazin-1-ylbenzamide
SMILESNC(=O)c1ccc(I)c(N2CCNCC2)c1-c1ccccc1
InChIInChI=1S/C17H18IN3O/c18-14-7-6-13(17(19)22)15(12-4-2-1-3-5-12)16(14)21-10-8-20-9-11-21/h1-7,20H,8-11H2,(H2,19,22)
InChIKeyCOTTWPUEKKCRQW-UHFFFAOYSA-N
MW407.26 g/mol
LogP2.47
Rot. Bonds3

About 4-iodo-2-phenyl-3-piperazin-1-ylbenzamide

4-iodo-2-phenyl-3-piperazin-1-ylbenzamide (PubChem CID 67756866) has the molecular formula C17H18IN3O and a molecular weight of 407.26 g/mol. Its IUPAC name is 4-iodo-2-phenyl-3-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name4-iodo-2-phenyl-3-piperazin-1-ylbenzamide
PubChem CID67756866
Molecular FormulaC17H18IN3O
Molecular Weight407.26 g/mol
Exact Mass407.05
IUPAC Name4-iodo-2-phenyl-3-piperazin-1-ylbenzamide
SMILESNC(=O)c1ccc(I)c(N2CCNCC2)c1-c1ccccc1
InChIInChI=1S/C17H18IN3O/c18-14-7-6-13(17(19)22)15(12-4-2-1-3-5-12)16(14)21-10-8-20-9-11-21/h1-7,20H,8-11H2,(H2,19,22)
InChIKeyCOTTWPUEKKCRQW-UHFFFAOYSA-N
XLogP2.47
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyphenyl)-2-methyl-3-piperazin-1-ylbenzamide
CID 23433367
3-methyl-2-phenyl-4-piperidin-1-ylbenzamide
CID 151957511
2-phenyl-6-(2-piperazin-1-ylphenyl)benzamide
CID 69412038
benzene-1,2-dicarboxamide;piperazine
CID 159137360
2-piperazin-1-ylbenzoyl bromide
CID 141087423
2-phenyl-6-piperazin-1-ylpyrimidine-4-carboxamide
CID 141154526
2-carbamoyl-3-piperazin-1-ylbenzoic acid
CID 172739762
2-aminobenzamide;piperazine
CID 174878244
1-phenylimidazolidine;thiourea
CID 88707385
1-phenyl-9H-carbazole-2-carboxamide
CID 174872973
2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)benzamide
CID 67506551
(2R)-2-phenyl-2-piperazin-1-ylacetamide
CID 28805503

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-phenyl-3-piperazin-1-ylbenzamide?
The IUPAC name of 4-iodo-2-phenyl-3-piperazin-1-ylbenzamide (CID 67756866) is 4-iodo-2-phenyl-3-piperazin-1-ylbenzamide.
What is the SMILES notation for 4-iodo-2-phenyl-3-piperazin-1-ylbenzamide?
The canonical SMILES for 4-iodo-2-phenyl-3-piperazin-1-ylbenzamide is NC(=O)c1ccc(I)c(N2CCNCC2)c1-c1ccccc1.
What is the InChIKey of 4-iodo-2-phenyl-3-piperazin-1-ylbenzamide?
The InChIKey is COTTWPUEKKCRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3O/c18-14-7-6-13(17(19)22)15(12-4-2-1-3-5-12)16(14)21-10-8-20-9-11-21/h1-7,20H,8-11H2,(H2,19,22).
What are the key properties of 4-iodo-2-phenyl-3-piperazin-1-ylbenzamide?
4-iodo-2-phenyl-3-piperazin-1-ylbenzamide has a molecular weight of 407.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-phenyl-3-piperazin-1-ylbenzamide is sourced from PubChem (CID 67756866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).