N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine

C43H47BrN2O6 — CID 18174190

IUPACN-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cccc(CN3CCC(N(Cc4cccc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(Br)cc4)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C43H47BrN2O6/c1-47-38-23-33(24-39(48-2)42(38)51-5)31-11-7-9-29(21-31)27-45-19-17-37(18-20-45)46(36-15-13-35(44)14-16-36)28-30-10-8-12-32(22-30)34-25-40(49-3)43(52-6)41(26-34)50-4/h7-16,21-26,37H,17-20,27-28H2,1-6H3
InChIKeyOMGZNOPMVAADMJ-UHFFFAOYSA-N
MW767.76 g/mol
LogP9.51
Rot. Bonds14

About N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine

N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine (PubChem CID 18174190) has the molecular formula C43H47BrN2O6 and a molecular weight of 767.76 g/mol. Its IUPAC name is N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
PubChem CID18174190
Molecular FormulaC43H47BrN2O6
Molecular Weight767.76 g/mol
Exact Mass766.26
IUPAC NameN-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cccc(CN3CCC(N(Cc4cccc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(Br)cc4)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C43H47BrN2O6/c1-47-38-23-33(24-39(48-2)42(38)51-5)31-11-7-9-29(21-31)27-45-19-17-37(18-20-45)46(36-15-13-35(44)14-16-36)28-30-10-8-12-32(22-30)34-25-40(49-3)43(52-6)41(26-34)50-4/h7-16,21-26,37H,17-20,27-28H2,1-6H3
InChIKeyOMGZNOPMVAADMJ-UHFFFAOYSA-N
XLogP9.51
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.76
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18174152
N,1-bis[[3-(3,4-dimethoxy-5-propylphenyl)phenyl]methyl]-N-(4-fluorophenyl)piperidin-4-amine
CID 142906090
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-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-(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-methoxyphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
CID 18174133
N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
CID 22557922
N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
CID 18174344
1-[2-cyclopropyl-4-[3-[[4-[N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-3,4-difluoroanilino]piperidin-1-yl]methyl]phenyl]-6-methoxyphenyl]ethanone
CID 142906076
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
5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol
CID 142818324

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine?
The IUPAC name of N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine (CID 18174190) is N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine is COc1cc(-c2cccc(CN3CCC(N(Cc4cccc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(Br)cc4)CC3)c2)cc(OC)c1OC.
What is the InChIKey of N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine?
The InChIKey is OMGZNOPMVAADMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47BrN2O6/c1-47-38-23-33(24-39(48-2)42(38)51-5)31-11-7-9-29(21-31)27-45-19-17-37(18-20-45)46(36-15-13-35(44)14-16-36)28-30-10-8-12-32(22-30)34-25-40(49-3)43(52-6)41(26-34)50-4/h7-16,21-26,37H,17-20,27-28H2,1-6H3.
What are the key properties of N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine?
N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine has a molecular weight of 767.76 g/mol, XLogP of 9.51, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 18174190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).