ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate

C21H24IN3O3 — CID 68591450

IUPACethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccn2)C(C(=O)Nc2ccc(I)c(C)c2)C1
InChIInChI=1S/C21H24IN3O3/c1-3-28-21(27)15-9-11-25(19-6-4-5-10-23-19)18(13-15)20(26)24-16-7-8-17(22)14(2)12-16/h4-8,10,12,15,18H,3,9,11,13H2,1-2H3,(H,24,26)
InChIKeyXJHFEIUZCMKLQK-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.78
Rot. Bonds5

About ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate

ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate (PubChem CID 68591450) has the molecular formula C21H24IN3O3 and a molecular weight of 493.35 g/mol. Its IUPAC name is ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate
PubChem CID68591450
Molecular FormulaC21H24IN3O3
Molecular Weight493.35 g/mol
Exact Mass493.09
IUPAC Nameethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccn2)C(C(=O)Nc2ccc(I)c(C)c2)C1
InChIInChI=1S/C21H24IN3O3/c1-3-28-21(27)15-9-11-25(19-6-4-5-10-23-19)18(13-15)20(26)24-16-7-8-17(22)14(2)12-16/h4-8,10,12,15,18H,3,9,11,13H2,1-2H3,(H,24,26)
InChIKeyXJHFEIUZCMKLQK-UHFFFAOYSA-N
XLogP3.78
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(4-amino-2-pyridinyl)piperidine-4-carboxylate
CID 68568819
(2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide
CID 169176862
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818414
ethyl 1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylate
CID 23959675
(2R,4R)-N-(3-chloro-4-methoxyphenyl)-2-ethyl-1-(3-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 155538063
ethyl 1-[5-[(3-methyl-4-phenylphenyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
CID 59318171
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 10106780
ethyl N-[4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]phenyl]carbamate
CID 171678844
N-(3,4-dimethylphenyl)-1-quinoxalin-2-ylpiperidine-4-carboxamide
CID 16813344
ethyl 1-[(3-acetamidophenyl)carbamoyl]piperidine-4-carboxylate
CID 108884066
ethyl 1-[(4-phenylphenyl)carbamoyl]piperidine-4-carboxylate
CID 108867004
1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55816386

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate?
The IUPAC name of ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate (CID 68591450) is ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccccn2)C(C(=O)Nc2ccc(I)c(C)c2)C1.
What is the InChIKey of ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate?
The InChIKey is XJHFEIUZCMKLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN3O3/c1-3-28-21(27)15-9-11-25(19-6-4-5-10-23-19)18(13-15)20(26)24-16-7-8-17(22)14(2)12-16/h4-8,10,12,15,18H,3,9,11,13H2,1-2H3,(H,24,26).
What are the key properties of ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate?
ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate has a molecular weight of 493.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-iodo-3-methylphenyl)carbamoyl]-1-pyridin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 68591450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).