ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine

C24H34N2 — CID 91593717

IUPACethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine
SMILESCC.CC.[C-]#[N+]c1ccc(C2(c3cccc(C)c3)CCN(C)CC2)cc1
InChIInChI=1S/C20H22N2.2C2H6/c1-16-5-4-6-18(15-16)20(11-13-22(3)14-12-20)17-7-9-19(21-2)10-8-17;2*1-2/h4-10,15H,11-14H2,1,3H3;2*1-2H3
InChIKeyRQTWPJUSIXGJBH-UHFFFAOYSA-N
MW350.55 g/mol
LogP6.61
Rot. Bonds2

About ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine

ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine (PubChem CID 91593717) has the molecular formula C24H34N2 and a molecular weight of 350.55 g/mol. Its IUPAC name is ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine.

Molecular Properties

Compound Nameethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine
PubChem CID91593717
Molecular FormulaC24H34N2
Molecular Weight350.55 g/mol
Exact Mass350.27
IUPAC Nameethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine
SMILESCC.CC.[C-]#[N+]c1ccc(C2(c3cccc(C)c3)CCN(C)CC2)cc1
InChIInChI=1S/C20H22N2.2C2H6/c1-16-5-4-6-18(15-16)20(11-13-22(3)14-12-20)17-7-9-19(21-2)10-8-17;2*1-2/h4-10,15H,11-14H2,1,3H3;2*1-2H3
InChIKeyRQTWPJUSIXGJBH-UHFFFAOYSA-N
XLogP6.61
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine 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-[1-methyl-4-(3-methylphenyl)piperidin-4-yl]phenyl]methoxyhydrazine
CID 21307095
1-methyl-3-[1-(3-methylphenyl)cyclohexyl]benzene
CID 19798314
3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzamide;ethane
CID 91014030
(3S,4S)-1,3-dimethyl-4-(3-methylphenyl)piperidin-4-ol
CID 59263185
1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene
CID 84654155
ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate
CID 90914269
2-[1-(3-methylphenyl)cyclopropyl]propan-2-amine
CID 83673809
1-(3-methylphenyl)cyclopentan-1-amine
CID 43345653
3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]-N-methylbenzamide
CID 21307091
ethane;1-(3-methylphenyl)cyclopropan-1-amine;molecular hydrogen;propane
CID 144873819
1-methyl-4-(4-methylphenyl)piperidine-4-carboxamide
CID 142179797
(1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
CID 159977766

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine?
The IUPAC name of ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine (CID 91593717) is ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine.
What is the SMILES notation for ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine?
The canonical SMILES for ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine is CC.CC.[C-]#[N+]c1ccc(C2(c3cccc(C)c3)CCN(C)CC2)cc1.
What is the InChIKey of ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine?
The InChIKey is RQTWPJUSIXGJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2.2C2H6/c1-16-5-4-6-18(15-16)20(11-13-22(3)14-12-20)17-7-9-19(21-2)10-8-17;2*1-2/h4-10,15H,11-14H2,1,3H3;2*1-2H3.
What are the key properties of ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine?
ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine has a molecular weight of 350.55 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-isocyanophenyl)-1-methyl-4-(3-methylphenyl)piperidine is sourced from PubChem (CID 91593717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).