N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine

C40H44N4 — CID 21352363

IUPACN,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine
SMILESCc1ccc(N(Cc2ccnc(-c3ccc(C)c(C)c3)c2)C2CCN(Cc3ccnc(-c4ccc(C)c(C)c4)c3)CC2)cc1
InChIInChI=1S/C40H44N4/c1-28-6-12-37(13-7-28)44(27-34-15-19-42-40(25-34)36-11-9-30(3)32(5)23-36)38-16-20-43(21-17-38)26-33-14-18-41-39(24-33)35-10-8-29(2)31(4)22-35/h6-15,18-19,22-25,38H,16-17,20-21,26-27H2,1-5H3
InChIKeyYIRVADLDVLRAQL-UHFFFAOYSA-N
MW580.82 g/mol
LogP9.02
Rot. Bonds8

About N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine

N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine (PubChem CID 21352363) has the molecular formula C40H44N4 and a molecular weight of 580.82 g/mol. Its IUPAC name is N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine.

Molecular Properties

Compound NameN,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine
PubChem CID21352363
Molecular FormulaC40H44N4
Molecular Weight580.82 g/mol
Exact Mass580.36
IUPAC NameN,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine
SMILESCc1ccc(N(Cc2ccnc(-c3ccc(C)c(C)c3)c2)C2CCN(Cc3ccnc(-c4ccc(C)c(C)c4)c3)CC2)cc1
InChIInChI=1S/C40H44N4/c1-28-6-12-37(13-7-28)44(27-34-15-19-42-40(25-34)36-11-9-30(3)32(5)23-36)38-16-20-43(21-17-38)26-33-14-18-41-39(24-33)35-10-8-29(2)31(4)22-35/h6-15,18-19,22-25,38H,16-17,20-21,26-27H2,1-5H3
InChIKeyYIRVADLDVLRAQL-UHFFFAOYSA-N
XLogP9.02
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.82
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
CID 162040484
N-(4-methylphenyl)-N,1-bis[(2-phenyl-4-pyridinyl)methyl]piperidin-4-amine
CID 21352374
N,1-bis[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine
CID 21352369
N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine
CID 21352365
1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
CID 161333422
N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 21352563
N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352441
N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
CID 160932241
N-(3-methylphenyl)-N-[[4-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
CID 162051714
N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352564
N-(4-chlorophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 21352445
N-(3,5-dimethylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352412

Frequently Asked Questions

What is the IUPAC name of N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine?
The IUPAC name of N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine (CID 21352363) is N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine.
What is the SMILES notation for N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine?
The canonical SMILES for N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine is Cc1ccc(N(Cc2ccnc(-c3ccc(C)c(C)c3)c2)C2CCN(Cc3ccnc(-c4ccc(C)c(C)c4)c3)CC2)cc1.
What is the InChIKey of N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine?
The InChIKey is YIRVADLDVLRAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4/c1-28-6-12-37(13-7-28)44(27-34-15-19-42-40(25-34)36-11-9-30(3)32(5)23-36)38-16-20-43(21-17-38)26-33-14-18-41-39(24-33)35-10-8-29(2)31(4)22-35/h6-15,18-19,22-25,38H,16-17,20-21,26-27H2,1-5H3.
What are the key properties of N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine?
N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine has a molecular weight of 580.82 g/mol, XLogP of 9.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine is sourced from PubChem (CID 21352363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).