4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate

C25H32ClN3O4 — CID 142246097

IUPAC4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate
SMILESClc1ccc(CC2CCNCC2)cc1.O=C(NC1CCCC1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4.C12H16ClN/c16-13(14-11-3-1-2-4-11)19-9-10-5-7-12(8-6-10)15(17)18;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h5-8,11H,1-4,9H2,(H,14,16);1-4,11,14H,5-9H2
InChIKeySMUBTQOQNCOFOI-UHFFFAOYSA-N
MW474.00 g/mol
LogP5.65
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate

4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate (PubChem CID 142246097) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate
PubChem CID142246097
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Name4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate
SMILESClc1ccc(CC2CCNCC2)cc1.O=C(NC1CCCC1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4.C12H16ClN/c16-13(14-11-3-1-2-4-11)19-9-10-5-7-12(8-6-10)15(17)18;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h5-8,11H,1-4,9H2,(H,14,16);1-4,11,14H,5-9H2
InChIKeySMUBTQOQNCOFOI-UHFFFAOYSA-N
XLogP5.65
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate 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

(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate
CID 67733624
(4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
CID 11098355
(4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 162785494
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 8851361
(4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
CID 67589286
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66537261
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
benzyl N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]carbamate
CID 167462983

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate?
The IUPAC name of 4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate (CID 142246097) is 4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate is Clc1ccc(CC2CCNCC2)cc1.O=C(NC1CCCC1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate?
The InChIKey is SMUBTQOQNCOFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4.C12H16ClN/c16-13(14-11-3-1-2-4-11)19-9-10-5-7-12(8-6-10)15(17)18;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h5-8,11H,1-4,9H2,(H,14,16);1-4,11,14H,5-9H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate?
4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate has a molecular weight of 474.00 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate is sourced from PubChem (CID 142246097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).