acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine

C26H35N3O2S — CID 142246139

IUPACacetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine
SMILESC#C.Cc1ccc(CC2CCNCC2)cc1.O=[N+]([O-])c1ccccc1SNC1CCCC1
InChIInChI=1S/C13H19N.C11H14N2O2S.C2H2/c1-11-2-4-12(5-3-11)10-13-6-8-14-9-7-13;14-13(15)10-7-3-4-8-11(10)16-12-9-5-1-2-6-9;1-2/h2-5,13-14H,6-10H2,1H3;3-4,7-9,12H,1-2,5-6H2;1-2H
InChIKeyOURLTBZHFZOSKL-UHFFFAOYSA-N
MW453.65 g/mol
LogP5.92
Rot. Bonds6

About acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine

acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine (PubChem CID 142246139) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine.

Molecular Properties

Compound Nameacetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine
PubChem CID142246139
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC Nameacetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine
SMILESC#C.Cc1ccc(CC2CCNCC2)cc1.O=[N+]([O-])c1ccccc1SNC1CCCC1
InChIInChI=1S/C13H19N.C11H14N2O2S.C2H2/c1-11-2-4-12(5-3-11)10-13-6-8-14-9-7-13;14-13(15)10-7-3-4-8-11(10)16-12-9-5-1-2-6-9;1-2/h2-5,13-14H,6-10H2,1H3;3-4,7-9,12H,1-2,5-6H2;1-2H
InChIKeyOURLTBZHFZOSKL-UHFFFAOYSA-N
XLogP5.92
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 55.92
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-nitrophenyl)sulfanylethyl]piperidine
CID 105061299
1-(cyclohexylmethyl)-4-methylbenzene
CID 11008690
(2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
CID 87823456
N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
CID 133126775
4-[(4-methylsulfonylphenyl)methyl]piperidine;hydrochloride
CID 22676590
4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246097
N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 79700162
1-(cyclopropylmethyl)-4-methylbenzene
CID 3282669
4-[2-(2-methyl-3-nitrophenoxy)ethyl]piperidine
CID 105061214
N-[(2-methyl-3-nitrophenyl)methyl]-2-piperidin-4-ylacetamide
CID 103109432
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
5-methyl-2-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 65461649

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine?
The IUPAC name of acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine (CID 142246139) is acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine.
What is the SMILES notation for acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine?
The canonical SMILES for acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine is C#C.Cc1ccc(CC2CCNCC2)cc1.O=[N+]([O-])c1ccccc1SNC1CCCC1.
What is the InChIKey of acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine?
The InChIKey is OURLTBZHFZOSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C11H14N2O2S.C2H2/c1-11-2-4-12(5-3-11)10-13-6-8-14-9-7-13;14-13(15)10-7-3-4-8-11(10)16-12-9-5-1-2-6-9;1-2/h2-5,13-14H,6-10H2,1H3;3-4,7-9,12H,1-2,5-6H2;1-2H.
What are the key properties of acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine?
acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine has a molecular weight of 453.65 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine is sourced from PubChem (CID 142246139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).