4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide

C28H30IN3O — CID 98050774

IUPAC4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(I)cc1
InChIInChI=1S/C28H30IN3O/c1-21(25-11-13-27(29)14-12-25)30-31-28(33)26-9-7-24(8-10-26)20-32-17-15-23(16-18-32)19-22-5-3-2-4-6-22/h2-14,23H,15-20H2,1H3,(H,31,33)/b30-21-
InChIKeyKGKFUNZMYQCXHI-OFWBYEQRSA-N
MW551.47 g/mol
LogP5.90
Rot. Bonds7

About 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide

4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide (PubChem CID 98050774) has the molecular formula C28H30IN3O and a molecular weight of 551.47 g/mol. Its IUPAC name is 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide
PubChem CID98050774
Molecular FormulaC28H30IN3O
Molecular Weight551.47 g/mol
Exact Mass551.14
IUPAC Name4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(I)cc1
InChIInChI=1S/C28H30IN3O/c1-21(25-11-13-27(29)14-12-25)30-31-28(33)26-9-7-24(8-10-26)20-32-17-15-23(16-18-32)19-22-5-3-2-4-6-22/h2-14,23H,15-20H2,1H3,(H,31,33)/b30-21-
InChIKeyKGKFUNZMYQCXHI-OFWBYEQRSA-N
XLogP5.90
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 55.90
H-Bond Donors ≤ 51
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-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 124535147
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 92662299
4-[(4-benzylpiperidin-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide
CID 1364318
N-[(Z)-1-(4-benzamidophenyl)ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 5441748
4-[(4-benzylpiperidin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 46043518
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 1354348
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 46043505
N-[1-(4-bromophenyl)ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 4268320
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
4-[(4-benzylpiperidin-1-yl)methyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]benzamide
CID 99132118
4-[(4-benzylpiperidin-1-yl)methyl]-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 53286053

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide?
The IUPAC name of 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide (CID 98050774) is 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide is C/C(=N/NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(I)cc1.
What is the InChIKey of 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide?
The InChIKey is KGKFUNZMYQCXHI-OFWBYEQRSA-N. The full InChI is InChI=1S/C28H30IN3O/c1-21(25-11-13-27(29)14-12-25)30-31-28(33)26-9-7-24(8-10-26)20-32-17-15-23(16-18-32)19-22-5-3-2-4-6-22/h2-14,23H,15-20H2,1H3,(H,31,33)/b30-21-.
What are the key properties of 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide?
4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide has a molecular weight of 551.47 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 98050774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).