N-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide

C15H17ClIN3O — CID 68730644

IUPACN-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide
SMILESCC(I)(NC(=O)C1(C#N)CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClIN3O/c1-14(17,11-2-4-12(16)5-3-11)20-13(21)15(10-18)6-8-19-9-7-15/h2-5,19H,6-9H2,1H3,(H,20,21)
InChIKeyRKMMCQPYVMYZMY-UHFFFAOYSA-N
MW417.68 g/mol
LogP2.96
Rot. Bonds3

About N-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide

N-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide (PubChem CID 68730644) has the molecular formula C15H17ClIN3O and a molecular weight of 417.68 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide
PubChem CID68730644
Molecular FormulaC15H17ClIN3O
Molecular Weight417.68 g/mol
Exact Mass417.01
IUPAC NameN-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide
SMILESCC(I)(NC(=O)C1(C#N)CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClIN3O/c1-14(17,11-2-4-12(16)5-3-11)20-13(21)15(10-18)6-8-19-9-7-15/h2-5,19H,6-9H2,1H3,(H,20,21)
InChIKeyRKMMCQPYVMYZMY-UHFFFAOYSA-N
XLogP2.96
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.68
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide (CID 68730644) is N-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide is CC(I)(NC(=O)C1(C#N)CCNCC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide?
The InChIKey is RKMMCQPYVMYZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClIN3O/c1-14(17,11-2-4-12(16)5-3-11)20-13(21)15(10-18)6-8-19-9-7-15/h2-5,19H,6-9H2,1H3,(H,20,21).
What are the key properties of N-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide?
N-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide has a molecular weight of 417.68 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-1-iodoethyl]-4-cyanopiperidine-4-carboxamide is sourced from PubChem (CID 68730644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).