N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide

C23H31IN2O2 — CID 12831928

IUPACN-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide
SMILESCOc1ccc(C(=O)Nc2ccccc2CCC2CCCC[N+]2(C)C)cc1.[I-]
InChIInChI=1S/C23H30N2O2.HI/c1-25(2)17-7-6-9-20(25)14-11-18-8-4-5-10-22(18)24-23(26)19-12-15-21(27-3)16-13-19;/h4-5,8,10,12-13,15-16,20H,6-7,9,11,14,17H2,1-3H3;1H
InChIKeyVOGFBLDDNZRUDZ-UHFFFAOYSA-N
MW494.42 g/mol
LogP1.51
Rot. Bonds6

About N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide

N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide (PubChem CID 12831928) has the molecular formula C23H31IN2O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide.

Molecular Properties

Compound NameN-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide
PubChem CID12831928
Molecular FormulaC23H31IN2O2
Molecular Weight494.42 g/mol
Exact Mass494.14
IUPAC NameN-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide
SMILESCOc1ccc(C(=O)Nc2ccccc2CCC2CCCC[N+]2(C)C)cc1.[I-]
InChIInChI=1S/C23H30N2O2.HI/c1-25(2)17-7-6-9-20(25)14-11-18-8-4-5-10-22(18)24-23(26)19-12-15-21(27-3)16-13-19;/h4-5,8,10,12-13,15-16,20H,6-7,9,11,14,17H2,1-3H3;1H
InChIKeyVOGFBLDDNZRUDZ-UHFFFAOYSA-N
XLogP1.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-methoxybenzoyl)amino]phenyl]acetic acid
CID 62535136
4-chloro-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide
CID 20560119
N-(2-bromophenyl)-4-methoxybenzamide
CID 5176555
4-methoxy-N-[2-[1-(1-methylpiperidin-2-yl)propan-2-yl]phenyl]benzamide
CID 20560090
[4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate
CID 20560025
N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 55855187
N-(2-acetylphenyl)-4-methoxybenzamide
CID 3509429
4-methoxy-N-[2-[[2-[(4-methoxybenzoyl)amino]phenyl]ditellanyl]phenyl]benzamide
CID 135052422
2-[(4-methoxybenzoyl)amino]benzoic acid
CID 721421
2-[2-[(4-cyclopentyloxy-3-methoxybenzoyl)amino]phenyl]acetic acid
CID 119218458
N-[2-[(4-butoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 10811951
N-(2-formylphenyl)-4-methoxybenzamide
CID 585595

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide?
The IUPAC name of N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide (CID 12831928) is N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide.
What is the SMILES notation for N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide?
The canonical SMILES for N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide is COc1ccc(C(=O)Nc2ccccc2CCC2CCCC[N+]2(C)C)cc1.[I-].
What is the InChIKey of N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide?
The InChIKey is VOGFBLDDNZRUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2.HI/c1-25(2)17-7-6-9-20(25)14-11-18-8-4-5-10-22(18)24-23(26)19-12-15-21(27-3)16-13-19;/h4-5,8,10,12-13,15-16,20H,6-7,9,11,14,17H2,1-3H3;1H.
What are the key properties of N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide?
N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide has a molecular weight of 494.42 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide is sourced from PubChem (CID 12831928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).