N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

C42H48N4O5 — CID 142906223

IUPACN-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cc(CN3CCC(N(Cc4ccccc4)Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)ccn2)cc(OC)c1C
InChIInChI=1S/C42H48N4O5/c1-29-38(47-2)22-33(23-39(29)48-3)36-20-31(12-16-43-36)26-45-18-14-35(15-19-45)46(27-30-10-8-7-9-11-30)28-32-13-17-44-37(21-32)34-24-40(49-4)42(51-6)41(25-34)50-5/h7-13,16-17,20-25,35H,14-15,18-19,26-28H2,1-6H3
InChIKeyGZEVSRDOAPBJPG-UHFFFAOYSA-N
MW688.87 g/mol
LogP7.83
Rot. Bonds14

About N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 142906223) has the molecular formula C42H48N4O5 and a molecular weight of 688.87 g/mol. Its IUPAC name is N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
PubChem CID142906223
Molecular FormulaC42H48N4O5
Molecular Weight688.87 g/mol
Exact Mass688.36
IUPAC NameN-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cc(CN3CCC(N(Cc4ccccc4)Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)ccn2)cc(OC)c1C
InChIInChI=1S/C42H48N4O5/c1-29-38(47-2)22-33(23-39(29)48-3)36-20-31(12-16-43-36)26-45-18-14-35(15-19-45)46(27-30-10-8-7-9-11-30)28-32-13-17-44-37(21-32)34-24-40(49-4)42(51-6)41(25-34)50-5/h7-13,16-17,20-25,35H,14-15,18-19,26-28H2,1-6H3
InChIKeyGZEVSRDOAPBJPG-UHFFFAOYSA-N
XLogP7.83
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-benzyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 21338848
4-[(4-methylpiperidin-1-yl)methyl]-2-(3,4,5-trimethoxyphenyl)pyridine
CID 21338831
(3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride
CID 68918610
N-(4-methoxyphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18174095
N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18174152
N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)piperidin-4-amine
CID 142906198
N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18342996
N-(4-methylsulfonylphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 20765920
N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 22558076
N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-cyclopropyl-5-methoxy-4-propylphenyl)-4-pyridinyl]methyl]-N-phenylpiperidin-4-amine
CID 142218021
N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 12043139
2-(3-cyclopropyl-5-methoxy-4-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyridine
CID 142906227

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 142906223) is N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is COc1cc(-c2cc(CN3CCC(N(Cc4ccccc4)Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)ccn2)cc(OC)c1C.
What is the InChIKey of N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is GZEVSRDOAPBJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O5/c1-29-38(47-2)22-33(23-39(29)48-3)36-20-31(12-16-43-36)26-45-18-14-35(15-19-45)46(27-30-10-8-7-9-11-30)28-32-13-17-44-37(21-32)34-24-40(49-4)42(51-6)41(25-34)50-5/h7-13,16-17,20-25,35H,14-15,18-19,26-28H2,1-6H3.
What are the key properties of N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 688.87 g/mol, XLogP of 7.83, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 142906223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).