N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

C42H46ClN3O6 — CID 18174152

IUPACN-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cccc(CN(c3ccc(Cl)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C42H46ClN3O6/c1-47-37-22-31(23-38(48-2)41(37)51-5)30-9-7-8-28(20-30)27-46(34-12-10-33(43)11-13-34)35-15-18-45(19-16-35)26-29-14-17-44-36(21-29)32-24-39(49-3)42(52-6)40(25-32)50-4/h7-14,17,20-25,35H,15-16,18-19,26-27H2,1-6H3
InChIKeyJRLQWTZQLPZMJV-UHFFFAOYSA-N
MW724.30 g/mol
LogP8.79
Rot. Bonds14

About N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 18174152) has the molecular formula C42H46ClN3O6 and a molecular weight of 724.30 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
PubChem CID18174152
Molecular FormulaC42H46ClN3O6
Molecular Weight724.30 g/mol
Exact Mass723.31
IUPAC NameN-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cccc(CN(c3ccc(Cl)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C42H46ClN3O6/c1-47-37-22-31(23-38(48-2)41(37)51-5)30-9-7-8-28(20-30)27-46(34-12-10-33(43)11-13-34)35-15-18-45(19-16-35)26-29-14-17-44-36(21-29)32-24-39(49-3)42(52-6)40(25-32)50-4/h7-14,17,20-25,35H,15-16,18-19,26-27H2,1-6H3
InChIKeyJRLQWTZQLPZMJV-UHFFFAOYSA-N
XLogP8.79
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.30
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-methylsulfanylphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
CID 70024438
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-(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-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
CID 18174190
N-[[3-(3,4-dimethoxy-5-propylphenyl)phenyl]methyl]-N-(4-ethoxyphenyl)-1-[[2-(3-methoxy-4-methyl-5-propylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 142905993
N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18342996
N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
CID 18174323
N,1-bis[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine
CID 21352369
N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 18174070
methane;N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 158522355

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of 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) is N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is COc1cc(-c2cccc(CN(c3ccc(Cl)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC.
What is the InChIKey of N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is JRLQWTZQLPZMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClN3O6/c1-47-37-22-31(23-38(48-2)41(37)51-5)30-9-7-8-28(20-30)27-46(34-12-10-33(43)11-13-34)35-15-18-45(19-16-35)26-29-14-17-44-36(21-29)32-24-39(49-3)42(52-6)40(25-32)50-4/h7-14,17,20-25,35H,15-16,18-19,26-27H2,1-6H3.
What are the key properties of N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 724.30 g/mol, XLogP of 8.79, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 18174152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).