2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide

C19H19IN4O4 — CID 34146315

IUPAC2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1I
InChIInChI=1S/C19H19IN4O4/c20-17-4-2-1-3-16(17)19(26)21-13-18(25)23-11-9-22(10-12-23)14-5-7-15(8-6-14)24(27)28/h1-8H,9-13H2,(H,21,26)
InChIKeyZTMDLNVOIKRHOZ-UHFFFAOYSA-N
MW494.29 g/mol
LogP2.28
Rot. Bonds5

About 2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide

2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 34146315) has the molecular formula C19H19IN4O4 and a molecular weight of 494.29 g/mol. Its IUPAC name is 2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
PubChem CID34146315
Molecular FormulaC19H19IN4O4
Molecular Weight494.29 g/mol
Exact Mass494.05
IUPAC Name2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1I
InChIInChI=1S/C19H19IN4O4/c20-17-4-2-1-3-16(17)19(26)21-13-18(25)23-11-9-22(10-12-23)14-5-7-15(8-6-14)24(27)28/h1-8H,9-13H2,(H,21,26)
InChIKeyZTMDLNVOIKRHOZ-UHFFFAOYSA-N
XLogP2.28
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-iodo-N-[(4-nitrophenyl)methyl]benzamide
CID 47311873
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
2-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 27825892
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 31886454
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 24536331

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide (CID 34146315) is 2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide is O=C(NCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is ZTMDLNVOIKRHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN4O4/c20-17-4-2-1-3-16(17)19(26)21-13-18(25)23-11-9-22(10-12-23)14-5-7-15(8-6-14)24(27)28/h1-8H,9-13H2,(H,21,26).
What are the key properties of 2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide?
2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 494.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 34146315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).