[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite

C24H29IN2O3 — CID 142966945

IUPAC[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(OC)CC2)c2cccc(OI)c2)cc1
InChIInChI=1S/C24H29IN2O3/c1-4-26(5-2)24(28)20-11-9-18(10-12-20)23(19-13-15-27(29-3)16-14-19)21-7-6-8-22(17-21)30-25/h6-12,17H,4-5,13-16H2,1-3H3
InChIKeyWNTMMNXXXQEDMI-UHFFFAOYSA-N
MW520.41 g/mol
LogP5.36
Rot. Bonds7

About [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite

[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite (PubChem CID 142966945) has the molecular formula C24H29IN2O3 and a molecular weight of 520.41 g/mol. Its IUPAC name is [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite.

Molecular Properties

Compound Name[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite
PubChem CID142966945
Molecular FormulaC24H29IN2O3
Molecular Weight520.41 g/mol
Exact Mass520.12
IUPAC Name[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(OC)CC2)c2cccc(OI)c2)cc1
InChIInChI=1S/C24H29IN2O3/c1-4-26(5-2)24(28)20-11-9-18(10-12-20)23(19-13-15-27(29-3)16-14-19)21-7-6-8-22(17-21)30-25/h6-12,17H,4-5,13-16H2,1-3H3
InChIKeyWNTMMNXXXQEDMI-UHFFFAOYSA-N
XLogP5.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.41
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[(3-hydroxyphenyl)-(1-methoxypiperidin-4-ylidene)methyl]benzamide
CID 142966943
[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] trifluoromethanesulfonate;methane
CID 142891829
[3-[[4-(diethylcarbamoyl)phenyl]-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl] N-ethylcarbamate
CID 91579927
4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid
CID 69475946
4-[(1-benzylpiperidin-4-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 10226133
tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane
CID 142891843
N,N-diethyl-4-[(3-fluorophenyl)-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]benzamide
CID 57392492
[3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid
CID 69478896
N,N-diethyl-4-[[1-(3-methylbut-2-enyl)piperidin-4-ylidene]-phenylmethyl]benzamide
CID 10549849
tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
CID 170985373
tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate
CID 11799351
N,N-diethyl-4-[phenyl(piperidin-4-ylidene)methyl]benzamide;hydrochloride
CID 76848958

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite?
The IUPAC name of [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite (CID 142966945) is [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite.
What is the SMILES notation for [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite?
The canonical SMILES for [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite is CCN(CC)C(=O)c1ccc(C(=C2CCN(OC)CC2)c2cccc(OI)c2)cc1.
What is the InChIKey of [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite?
The InChIKey is WNTMMNXXXQEDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IN2O3/c1-4-26(5-2)24(28)20-11-9-18(10-12-20)23(19-13-15-27(29-3)16-14-19)21-7-6-8-22(17-21)30-25/h6-12,17H,4-5,13-16H2,1-3H3.
What are the key properties of [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite?
[3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite has a molecular weight of 520.41 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(diethylcarbamoyl)phenyl]-(1-methoxypiperidin-4-ylidene)methyl]phenyl] hypoiodite is sourced from PubChem (CID 142966945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).