N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

C43H53Cl3N4O7 — CID 18174344

IUPACN-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
SMILESCCOc1ccc(N(Cc2cncc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3cncc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1.Cl.Cl.Cl
InChIInChI=1S/C43H50N4O7.3ClH/c1-8-54-37-11-9-35(10-12-37)47(28-30-18-34(26-45-24-30)32-21-40(50-4)43(53-7)41(22-32)51-5)36-13-15-46(16-14-36)27-29-17-33(25-44-23-29)31-19-38(48-2)42(52-6)39(20-31)49-3;;;/h9-12,17-26,36H,8,13-16,27-28H2,1-7H3;3*1H
InChIKeyLKCVSLUYRJZDBU-UHFFFAOYSA-N
MW844.28 g/mol
LogP9.20
Rot. Bonds16

About N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (PubChem CID 18174344) has the molecular formula C43H53Cl3N4O7 and a molecular weight of 844.28 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
PubChem CID18174344
Molecular FormulaC43H53Cl3N4O7
Molecular Weight844.28 g/mol
Exact Mass842.30
IUPAC NameN-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
SMILESCCOc1ccc(N(Cc2cncc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3cncc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1.Cl.Cl.Cl
InChIInChI=1S/C43H50N4O7.3ClH/c1-8-54-37-11-9-35(10-12-37)47(28-30-18-34(26-45-24-30)32-21-40(50-4)43(53-7)41(22-32)51-5)36-13-15-46(16-14-36)27-29-17-33(25-44-23-29)31-19-38(48-2)42(52-6)39(20-31)49-3;;;/h9-12,17-26,36H,8,13-16,27-28H2,1-7H3;3*1H
InChIKeyLKCVSLUYRJZDBU-UHFFFAOYSA-N
XLogP9.20
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.28
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
The IUPAC name of N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (CID 18174344) is N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.
What is the SMILES notation for N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
The canonical SMILES for N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is CCOc1ccc(N(Cc2cncc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3cncc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1.Cl.Cl.Cl.
What is the InChIKey of N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
The InChIKey is LKCVSLUYRJZDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4O7.3ClH/c1-8-54-37-11-9-35(10-12-37)47(28-30-18-34(26-45-24-30)32-21-40(50-4)43(53-7)41(22-32)51-5)36-13-15-46(16-14-36)27-29-17-33(25-44-23-29)31-19-38(48-2)42(52-6)39(20-31)49-3;;;/h9-12,17-26,36H,8,13-16,27-28H2,1-7H3;3*1H.
What are the key properties of N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride has a molecular weight of 844.28 g/mol, XLogP of 9.20, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is sourced from PubChem (CID 18174344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).