N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide

C16H15IN4O2 — CID 3611093

IUPACN-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide
SMILESCC(CC(=O)Nc1cccc(I)c1)=NNC(=O)c1cccnc1
InChIInChI=1S/C16H15IN4O2/c1-11(20-21-16(23)12-4-3-7-18-10-12)8-15(22)19-14-6-2-5-13(17)9-14/h2-7,9-10H,8H2,1H3,(H,19,22)(H,21,23)
InChIKeyXSGACVJZSLUYIJ-UHFFFAOYSA-N
MW422.23 g/mol
LogP2.82
Rot. Bonds5

About N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide

N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide (PubChem CID 3611093) has the molecular formula C16H15IN4O2 and a molecular weight of 422.23 g/mol. Its IUPAC name is N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide
PubChem CID3611093
Molecular FormulaC16H15IN4O2
Molecular Weight422.23 g/mol
Exact Mass422.02
IUPAC NameN-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide
SMILESCC(CC(=O)Nc1cccc(I)c1)=NNC(=O)c1cccnc1
InChIInChI=1S/C16H15IN4O2/c1-11(20-21-16(23)12-4-3-7-18-10-12)8-15(22)19-14-6-2-5-13(17)9-14/h2-7,9-10H,8H2,1H3,(H,19,22)(H,21,23)
InChIKeyXSGACVJZSLUYIJ-UHFFFAOYSA-N
XLogP2.82
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[(Z)-[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371078
N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]pyridine-3-carboxamide
CID 3313414
N-[(Z)-1-(4-iodophenyl)ethylideneamino]pyridine-3-carboxamide
CID 9059749
3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371304
N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide
CID 5160563
N-[(Z)-4-phenylbutan-2-ylideneamino]pyridine-3-carboxamide
CID 9059924
N-[2-(3-acetylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705505
2,4-dimethoxy-N-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]benzamide
CID 4292221
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 6085415
3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 603233
4-iodo-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101281
N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
CID 78460789

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide?
The IUPAC name of N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide (CID 3611093) is N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide is CC(CC(=O)Nc1cccc(I)c1)=NNC(=O)c1cccnc1.
What is the InChIKey of N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide?
The InChIKey is XSGACVJZSLUYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN4O2/c1-11(20-21-16(23)12-4-3-7-18-10-12)8-15(22)19-14-6-2-5-13(17)9-14/h2-7,9-10H,8H2,1H3,(H,19,22)(H,21,23).
What are the key properties of N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide?
N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 422.23 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 3611093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).