(4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride

C20H21Cl3INO2 — CID 52941693

IUPAC(4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
SMILESCN1CCC(C(=O)OCc2ccc(I)cc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C20H20Cl2INO2.ClH/c1-24-10-8-20(9-11-24,15-4-7-17(21)18(22)12-15)19(25)26-13-14-2-5-16(23)6-3-14;/h2-7,12H,8-11,13H2,1H3;1H
InChIKeySECXAKAQORRDIL-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.73
Rot. Bonds4

About (4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride

(4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride (PubChem CID 52941693) has the molecular formula C20H21Cl3INO2 and a molecular weight of 540.66 g/mol. Its IUPAC name is (4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Name(4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
PubChem CID52941693
Molecular FormulaC20H21Cl3INO2
Molecular Weight540.66 g/mol
Exact Mass538.97
IUPAC Name(4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
SMILESCN1CCC(C(=O)OCc2ccc(I)cc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C20H20Cl2INO2.ClH/c1-24-10-8-20(9-11-24,15-4-7-17(21)18(22)12-15)19(25)26-13-14-2-5-16(23)6-3-14;/h2-7,12H,8-11,13H2,1H3;1H
InChIKeySECXAKAQORRDIL-UHFFFAOYSA-N
XLogP5.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride?
The IUPAC name of (4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride (CID 52941693) is (4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for (4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for (4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride is CN1CCC(C(=O)OCc2ccc(I)cc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl.
What is the InChIKey of (4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride?
The InChIKey is SECXAKAQORRDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2INO2.ClH/c1-24-10-8-20(9-11-24,15-4-7-17(21)18(22)12-15)19(25)26-13-14-2-5-16(23)6-3-14;/h2-7,12H,8-11,13H2,1H3;1H.
What are the key properties of (4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride?
(4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 540.66 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 52941693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).