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

C45H53ClN2O7 — CID 18174149

IUPACN-(4-ethoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
SMILESCCOc1ccc(N(Cc2cccc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3cccc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1.Cl
InChIInChI=1S/C45H52N2O7.ClH/c1-8-54-39-17-15-37(16-18-39)47(30-32-12-10-14-34(24-32)36-27-42(50-4)45(53-7)43(28-36)51-5)38-19-21-46(22-20-38)29-31-11-9-13-33(23-31)35-25-40(48-2)44(52-6)41(26-35)49-3;/h9-18,23-28,38H,8,19-22,29-30H2,1-7H3;1H
InChIKeyLSBYBLVYCYKMNY-UHFFFAOYSA-N
MW769.38 g/mol
LogP9.56
Rot. Bonds16

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

N-(4-ethoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride (PubChem CID 18174149) has the molecular formula C45H53ClN2O7 and a molecular weight of 769.38 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
PubChem CID18174149
Molecular FormulaC45H53ClN2O7
Molecular Weight769.38 g/mol
Exact Mass768.35
IUPAC NameN-(4-ethoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
SMILESCCOc1ccc(N(Cc2cccc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3cccc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1.Cl
InChIInChI=1S/C45H52N2O7.ClH/c1-8-54-39-17-15-37(16-18-39)47(30-32-12-10-14-34(24-32)36-27-42(50-4)45(53-7)43(28-36)51-5)38-19-21-46(22-20-38)29-31-11-9-13-33(23-31)35-25-40(48-2)44(52-6)41(26-35)49-3;/h9-18,23-28,38H,8,19-22,29-30H2,1-7H3;1H
InChIKeyLSBYBLVYCYKMNY-UHFFFAOYSA-N
XLogP9.56
TPSA71.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.38
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of N-(4-ethoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride (CID 18174149) is N-(4-ethoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for N-(4-ethoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for N-(4-ethoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride is CCOc1ccc(N(Cc2cccc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3cccc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1.Cl.
What is the InChIKey of N-(4-ethoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The InChIKey is LSBYBLVYCYKMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N2O7.ClH/c1-8-54-39-17-15-37(16-18-39)47(30-32-12-10-14-34(24-32)36-27-42(50-4)45(53-7)43(28-36)51-5)38-19-21-46(22-20-38)29-31-11-9-13-33(23-31)35-25-40(48-2)44(52-6)41(26-35)49-3;/h9-18,23-28,38H,8,19-22,29-30H2,1-7H3;1H.
What are the key properties of N-(4-ethoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
N-(4-ethoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride has a molecular weight of 769.38 g/mol, XLogP of 9.56, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 18174149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).