N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide

C26H34ClN3O2 — CID 122504786

IUPACN-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C(=O)Nc1cccc(CN2CCC(C(=O)NC(C)(C)C)CC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H34ClN3O2/c1-18(20-8-10-22(27)11-9-20)24(31)28-23-7-5-6-19(16-23)17-30-14-12-21(13-15-30)25(32)29-26(2,3)4/h5-11,16,18,21H,12-15,17H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyCHZWBIMIJNARHT-UHFFFAOYSA-N
MW456.03 g/mol
LogP5.21
Rot. Bonds6

About N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide

N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 122504786) has the molecular formula C26H34ClN3O2 and a molecular weight of 456.03 g/mol. Its IUPAC name is N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide
PubChem CID122504786
Molecular FormulaC26H34ClN3O2
Molecular Weight456.03 g/mol
Exact Mass455.23
IUPAC NameN-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C(=O)Nc1cccc(CN2CCC(C(=O)NC(C)(C)C)CC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H34ClN3O2/c1-18(20-8-10-22(27)11-9-20)24(31)28-23-7-5-6-19(16-23)17-30-14-12-21(13-15-30)25(32)29-26(2,3)4/h5-11,16,18,21H,12-15,17H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyCHZWBIMIJNARHT-UHFFFAOYSA-N
XLogP5.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide (CID 122504786) is N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide is CC(C(=O)Nc1cccc(CN2CCC(C(=O)NC(C)(C)C)CC2)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is CHZWBIMIJNARHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O2/c1-18(20-8-10-22(27)11-9-20)24(31)28-23-7-5-6-19(16-23)17-30-14-12-21(13-15-30)25(32)29-26(2,3)4/h5-11,16,18,21H,12-15,17H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide?
N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 456.03 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 122504786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).