N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide

C16H20IN3O2 — CID 171981064

IUPACN-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
SMILESC/C(CC(=O)NC1CCCC1)=N\NC(=O)c1ccc(I)cc1
InChIInChI=1S/C16H20IN3O2/c1-11(10-15(21)18-14-4-2-3-5-14)19-20-16(22)12-6-8-13(17)9-7-12/h6-9,14H,2-5,10H2,1H3,(H,18,21)(H,20,22)/b19-11+
InChIKeyHUBGVYLVTKLXCF-YBFXNURJSA-N
MW413.26 g/mol
LogP2.85
Rot. Bonds5

About N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide

N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide (PubChem CID 171981064) has the molecular formula C16H20IN3O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
PubChem CID171981064
Molecular FormulaC16H20IN3O2
Molecular Weight413.26 g/mol
Exact Mass413.06
IUPAC NameN-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
SMILESC/C(CC(=O)NC1CCCC1)=N\NC(=O)c1ccc(I)cc1
InChIInChI=1S/C16H20IN3O2/c1-11(10-15(21)18-14-4-2-3-5-14)19-20-16(22)12-6-8-13(17)9-7-12/h6-9,14H,2-5,10H2,1H3,(H,18,21)(H,20,22)/b19-11+
InChIKeyHUBGVYLVTKLXCF-YBFXNURJSA-N
XLogP2.85
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 52.85
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

4-acetamido-N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6088595
N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 2867599
N-[[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]pyridine-2-carboxamide
CID 3108542
N-[[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 4307620
N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
CID 7226939
4-iodo-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101281
N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide
CID 17369175
N'-[[4-(cyclohexylamino)-4-oxobutan-2-ylidene]amino]-N-(4-methylphenyl)oxamide
CID 3489844
tert-butyl N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 6141635
N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide
CID 56696355
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
N-cyclohexyl-2-(4-iodophenoxy)acetamide
CID 1313853

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide?
The IUPAC name of N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide (CID 171981064) is N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide.
What is the SMILES notation for N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide?
The canonical SMILES for N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide is C/C(CC(=O)NC1CCCC1)=N\NC(=O)c1ccc(I)cc1.
What is the InChIKey of N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide?
The InChIKey is HUBGVYLVTKLXCF-YBFXNURJSA-N. The full InChI is InChI=1S/C16H20IN3O2/c1-11(10-15(21)18-14-4-2-3-5-14)19-20-16(22)12-6-8-13(17)9-7-12/h6-9,14H,2-5,10H2,1H3,(H,18,21)(H,20,22)/b19-11+.
What are the key properties of N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide?
N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide has a molecular weight of 413.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide is sourced from PubChem (CID 171981064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).