4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide

C20H24IN5O3 — CID 170097038

IUPAC4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)NO)cc2)c2cccc(I)n2)CC1
InChIInChI=1S/C20H24IN5O3/c1-2-24-10-12-25(13-11-24)20(28)26(18-5-3-4-17(21)22-18)14-15-6-8-16(9-7-15)19(27)23-29/h3-9,29H,2,10-14H2,1H3,(H,23,27)
InChIKeyMNVXGRFOYXAMLG-UHFFFAOYSA-N
MW509.35 g/mol
LogP2.57
Rot. Bonds5

About 4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide

4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide (PubChem CID 170097038) has the molecular formula C20H24IN5O3 and a molecular weight of 509.35 g/mol. Its IUPAC name is 4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide
PubChem CID170097038
Molecular FormulaC20H24IN5O3
Molecular Weight509.35 g/mol
Exact Mass509.09
IUPAC Name4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)NO)cc2)c2cccc(I)n2)CC1
InChIInChI=1S/C20H24IN5O3/c1-2-24-10-12-25(13-11-24)20(28)26(18-5-3-4-17(21)22-18)14-15-6-8-16(9-7-15)19(27)23-29/h3-9,29H,2,10-14H2,1H3,(H,23,27)
InChIKeyMNVXGRFOYXAMLG-UHFFFAOYSA-N
XLogP2.57
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide
CID 170095629
3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 138634163
N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide
CID 86281473
N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
CID 158407444
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 157495310
N-benzyl-N,4-diethylpiperazine-1-carboxamide
CID 108988476
4-tert-butyl-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 134584094
N,4-diethyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 108988562
(3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 170096907
N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784678
4-ethyl-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 134584295

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide (CID 170097038) is 4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide is CCN1CCN(C(=O)N(Cc2ccc(C(=O)NO)cc2)c2cccc(I)n2)CC1.
What is the InChIKey of 4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide?
The InChIKey is MNVXGRFOYXAMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24IN5O3/c1-2-24-10-12-25(13-11-24)20(28)26(18-5-3-4-17(21)22-18)14-15-6-8-16(9-7-15)19(27)23-29/h3-9,29H,2,10-14H2,1H3,(H,23,27).
What are the key properties of 4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide?
4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide has a molecular weight of 509.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 170097038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).