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

C47H57ClN2O7 — CID 18174200

IUPACN-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
SMILESCCCCOc1ccc(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/C47H56N2O7.ClH/c1-8-9-24-56-41-18-16-39(17-19-41)49(32-34-13-11-15-36(26-34)38-29-44(52-4)47(55-7)45(30-38)53-5)40-20-22-48(23-21-40)31-33-12-10-14-35(25-33)37-27-42(50-2)46(54-6)43(28-37)51-3;/h10-19,25-30,40H,8-9,20-24,31-32H2,1-7H3;1H
InChIKeyVTPILLZJUZVOKT-UHFFFAOYSA-N
MW797.43 g/mol
LogP10.34
Rot. Bonds18

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

N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride (PubChem CID 18174200) has the molecular formula C47H57ClN2O7 and a molecular weight of 797.43 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
PubChem CID18174200
Molecular FormulaC47H57ClN2O7
Molecular Weight797.43 g/mol
Exact Mass796.39
IUPAC NameN-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
SMILESCCCCOc1ccc(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/C47H56N2O7.ClH/c1-8-9-24-56-41-18-16-39(17-19-41)49(32-34-13-11-15-36(26-34)38-29-44(52-4)47(55-7)45(30-38)53-5)40-20-22-48(23-21-40)31-33-12-10-14-35(25-33)37-27-42(50-2)46(54-6)43(28-37)51-3;/h10-19,25-30,40H,8-9,20-24,31-32H2,1-7H3;1H
InChIKeyVTPILLZJUZVOKT-UHFFFAOYSA-N
XLogP10.34
TPSA71.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.43
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride (CID 18174200) is N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride is CCCCOc1ccc(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-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The InChIKey is VTPILLZJUZVOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N2O7.ClH/c1-8-9-24-56-41-18-16-39(17-19-41)49(32-34-13-11-15-36(26-34)38-29-44(52-4)47(55-7)45(30-38)53-5)40-20-22-48(23-21-40)31-33-12-10-14-35(25-33)37-27-42(50-2)46(54-6)43(28-37)51-3;/h10-19,25-30,40H,8-9,20-24,31-32H2,1-7H3;1H.
What are the key properties of N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride has a molecular weight of 797.43 g/mol, XLogP of 10.34, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 18174200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).