[[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite

C19H22IN5O3 — CID 170095440

IUPAC[[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)NOI)cc2)c2ccccn2)CC1
InChIInChI=1S/C19H22IN5O3/c1-23-10-12-24(13-11-23)19(27)25(17-4-2-3-9-21-17)14-15-5-7-16(8-6-15)18(26)22-28-20/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyGAYZJNLKAVLQLU-UHFFFAOYSA-N
MW495.32 g/mol
LogP2.47
Rot. Bonds5

About [[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite

[[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite (PubChem CID 170095440) has the molecular formula C19H22IN5O3 and a molecular weight of 495.32 g/mol. Its IUPAC name is [[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite.

Molecular Properties

Compound Name[[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite
PubChem CID170095440
Molecular FormulaC19H22IN5O3
Molecular Weight495.32 g/mol
Exact Mass495.08
IUPAC Name[[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)NOI)cc2)c2ccccn2)CC1
InChIInChI=1S/C19H22IN5O3/c1-23-10-12-24(13-11-23)19(27)25(17-4-2-3-9-21-17)14-15-5-7-16(8-6-15)18(26)22-28-20/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyGAYZJNLKAVLQLU-UHFFFAOYSA-N
XLogP2.47
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-pyridin-2-yl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide
CID 159594359
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-2,6-dimethyl-N-pyridin-2-ylmorpholine-4-carboxamide
CID 147810593
4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide
CID 170097038
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 158212504
N-(2-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-4-methylpiperazine-1-carboxamide
CID 140894118
N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-pyridin-2-ylbenzamide
CID 35573441
4-tert-butyl-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 134584094
N-methyl-4-[[methyl-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]amino]methyl]benzamide
CID 9125636
4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-pyridin-2-ylbenzamide
CID 35573650
methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894384
N-[[4-(dimethylamino)phenyl]methyl]-4-methoxy-N-pyridin-2-ylbenzamide
CID 35573662
N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 134584488

Frequently Asked Questions

What is the IUPAC name of [[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite?
The IUPAC name of [[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite (CID 170095440) is [[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite.
What is the SMILES notation for [[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite?
The canonical SMILES for [[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite is CN1CCN(C(=O)N(Cc2ccc(C(=O)NOI)cc2)c2ccccn2)CC1.
What is the InChIKey of [[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite?
The InChIKey is GAYZJNLKAVLQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN5O3/c1-23-10-12-24(13-11-23)19(27)25(17-4-2-3-9-21-17)14-15-5-7-16(8-6-15)18(26)22-28-20/h2-9H,10-14H2,1H3,(H,22,26).
What are the key properties of [[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite?
[[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite has a molecular weight of 495.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite is sourced from PubChem (CID 170095440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).