N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine

C27H33N3 — CID 21352564

IUPACN-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCc1ccc(N(Cc2ccnc(-c3cc(C)c(C)c(C)c3)c2)C2CCNCC2)cc1
InChIInChI=1S/C27H33N3/c1-19-5-7-25(8-6-19)30(26-10-12-28-13-11-26)18-23-9-14-29-27(17-23)24-15-20(2)22(4)21(3)16-24/h5-9,14-17,26,28H,10-13,18H2,1-4H3
InChIKeyKNVASUCSSQUYPG-UHFFFAOYSA-N
MW399.58 g/mol
LogP5.74
Rot. Bonds5

About N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine

N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 21352564) has the molecular formula C27H33N3 and a molecular weight of 399.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
PubChem CID21352564
Molecular FormulaC27H33N3
Molecular Weight399.58 g/mol
Exact Mass399.27
IUPAC NameN-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCc1ccc(N(Cc2ccnc(-c3cc(C)c(C)c(C)c3)c2)C2CCNCC2)cc1
InChIInChI=1S/C27H33N3/c1-19-5-7-25(8-6-19)30(26-10-12-28-13-11-26)18-23-9-14-29-27(17-23)24-15-20(2)22(4)21(3)16-24/h5-9,14-17,26,28H,10-13,18H2,1-4H3
InChIKeyKNVASUCSSQUYPG-UHFFFAOYSA-N
XLogP5.74
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 21352564) is N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is Cc1ccc(N(Cc2ccnc(-c3cc(C)c(C)c(C)c3)c2)C2CCNCC2)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is KNVASUCSSQUYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3/c1-19-5-7-25(8-6-19)30(26-10-12-28-13-11-26)18-23-9-14-29-27(17-23)24-15-20(2)22(4)21(3)16-24/h5-9,14-17,26,28H,10-13,18H2,1-4H3.
What are the key properties of N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 399.58 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21352564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).