1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride

C23H26Cl3IN2O — CID 17159468

IUPAC1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride
SMILESCl.Cl.Clc1cc(I)ccc1-c1ccc(CNC2CCN(Cc3ccccc3)CC2)o1
InChIInChI=1S/C23H24ClIN2O.2ClH/c24-22-14-18(25)6-8-21(22)23-9-7-20(28-23)15-26-19-10-12-27(13-11-19)16-17-4-2-1-3-5-17;;/h1-9,14,19,26H,10-13,15-16H2;2*1H
InChIKeyREPPYNORBSHEQI-UHFFFAOYSA-N
MW579.74 g/mol
LogP6.80
Rot. Bonds6

About 1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride

1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride (PubChem CID 17159468) has the molecular formula C23H26Cl3IN2O and a molecular weight of 579.74 g/mol. Its IUPAC name is 1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride
PubChem CID17159468
Molecular FormulaC23H26Cl3IN2O
Molecular Weight579.74 g/mol
Exact Mass578.02
IUPAC Name1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride
SMILESCl.Cl.Clc1cc(I)ccc1-c1ccc(CNC2CCN(Cc3ccccc3)CC2)o1
InChIInChI=1S/C23H24ClIN2O.2ClH/c24-22-14-18(25)6-8-21(22)23-9-7-20(28-23)15-26-19-10-12-27(13-11-19)16-17-4-2-1-3-5-17;;/h1-9,14,19,26H,10-13,15-16H2;2*1H
InChIKeyREPPYNORBSHEQI-UHFFFAOYSA-N
XLogP6.80
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride 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

1-benzyl-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]piperidin-4-amine
CID 17159428
1-benzyl-N-[[5-(4-bromophenyl)furan-2-yl]methyl]piperidin-4-amine
CID 17159324
1-benzyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperidin-4-amine
CID 17159461
1-benzyl-N-[(5-iodofuran-2-yl)methyl]pyrrolidin-3-amine
CID 43784616
N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211441
N-[[5-(2-iodophenyl)furan-2-yl]methyl]cyclopropanamine
CID 43624861
1-benzyl-N-[(4-phenylphenyl)methyl]piperidin-4-amine;dihydrochloride
CID 17159249
1-benzyl-N-[(5-chlorothiophen-2-yl)methyl]piperidin-4-amine
CID 29275585
1-benzyl-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 4846950
N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine
CID 17211019
2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214372
4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212895

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of 1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride (CID 17159468) is 1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for 1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for 1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride is Cl.Cl.Clc1cc(I)ccc1-c1ccc(CNC2CCN(Cc3ccccc3)CC2)o1.
What is the InChIKey of 1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride?
The InChIKey is REPPYNORBSHEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClIN2O.2ClH/c24-22-14-18(25)6-8-21(22)23-9-7-20(28-23)15-26-19-10-12-27(13-11-19)16-17-4-2-1-3-5-17;;/h1-9,14,19,26H,10-13,15-16H2;2*1H.
What are the key properties of 1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride?
1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride has a molecular weight of 579.74 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 17159468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).