N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide

C15H20IN3O2 — CID 7226939

IUPACN-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
SMILESCC[C@@H](C)NC(=O)C/C(C)=N\NC(=O)c1ccc(I)cc1
InChIInChI=1S/C15H20IN3O2/c1-4-10(2)17-14(20)9-11(3)18-19-15(21)12-5-7-13(16)8-6-12/h5-8,10H,4,9H2,1-3H3,(H,17,20)(H,19,21)/b18-11-/t10-/m1/s1
InChIKeyWQQPUYQBLQDJCQ-WENGMCCWSA-N
MW401.25 g/mol
LogP2.70
Rot. Bonds6

About N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide

N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide (PubChem CID 7226939) has the molecular formula C15H20IN3O2 and a molecular weight of 401.25 g/mol. Its IUPAC name is N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
PubChem CID7226939
Molecular FormulaC15H20IN3O2
Molecular Weight401.25 g/mol
Exact Mass401.06
IUPAC NameN-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
SMILESCC[C@@H](C)NC(=O)C/C(C)=N\NC(=O)c1ccc(I)cc1
InChIInChI=1S/C15H20IN3O2/c1-4-10(2)17-14(20)9-11(3)18-19-15(21)12-5-7-13(16)8-6-12/h5-8,10H,4,9H2,1-3H3,(H,17,20)(H,19,21)/b18-11-/t10-/m1/s1
InChIKeyWQQPUYQBLQDJCQ-WENGMCCWSA-N
XLogP2.70
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[(E)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 98157343
N-[(Z)-[4-(butan-2-ylamino)-4-oxobutan-2-ylidene]amino]-2-methylbenzamide
CID 46501812
N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 7224803
N-butan-2-yl-3-(2-methylpropanoylhydrazinylidene)butanamide
CID 5019181
N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
CID 171981064
4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 46501048
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide
CID 7269523
N-[(E)-butan-2-ylideneamino]-4-(propanoylamino)benzamide
CID 40539272
4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3956236
N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
CID 129441113
3-[(4-iodobenzoyl)amino]butanoic acid
CID 43240598

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide?
The IUPAC name of N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide (CID 7226939) is N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide.
What is the SMILES notation for N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide?
The canonical SMILES for N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide is CC[C@@H](C)NC(=O)C/C(C)=N\NC(=O)c1ccc(I)cc1.
What is the InChIKey of N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide?
The InChIKey is WQQPUYQBLQDJCQ-WENGMCCWSA-N. The full InChI is InChI=1S/C15H20IN3O2/c1-4-10(2)17-14(20)9-11(3)18-19-15(21)12-5-7-13(16)8-6-12/h5-8,10H,4,9H2,1-3H3,(H,17,20)(H,19,21)/b18-11-/t10-/m1/s1.
What are the key properties of N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide?
N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide has a molecular weight of 401.25 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide is sourced from PubChem (CID 7226939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).