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

C47H56N2O7 — CID 18174201

IUPACN-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
SMILESCCCCOc1ccc(N(Cc2cccc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3cccc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1
InChIInChI=1S/C47H56N2O7/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
InChIKeyUSXJAMSITDOSST-UHFFFAOYSA-N
MW760.97 g/mol
LogP9.92
Rot. Bonds18

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

N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine (PubChem CID 18174201) has the molecular formula C47H56N2O7 and a molecular weight of 760.97 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
PubChem CID18174201
Molecular FormulaC47H56N2O7
Molecular Weight760.97 g/mol
Exact Mass760.41
IUPAC NameN-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
SMILESCCCCOc1ccc(N(Cc2cccc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3cccc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1
InChIInChI=1S/C47H56N2O7/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
InChIKeyUSXJAMSITDOSST-UHFFFAOYSA-N
XLogP9.92
TPSA71.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.97
LogP ≤ 59.92
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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Related Compounds

5,7-Dimethoxy-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
CID 16746268
5,7-Dimethoxy-4-methyl-8-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
CID 16746345
4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
CID 162670153
6-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
CID 102076461
6-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
CID 145952894
4,5,14,15,16-pentamethoxy-10-methyl-6-[4-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
CID 145974809
4-benzyl-1-(4-methoxyphenyl)-2-(3,4,5-trimethoxybenzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 46904868
4-[6-(3,4,5-trimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]benzonitrile
CID 145950851
1-[2-[4-[(3,5-Dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
CID 118720224
8,9-bis[(3,5-dimethoxyphenyl)methoxy]-4-ethyl-5-methyl-6H-phenanthridine
CID 127030796
1-(1,2,3-Trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-yl)piperidine
CID 171353224
5-[6-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
CID 162981292

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?
The IUPAC name of N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine (CID 18174201) is N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine is CCCCOc1ccc(N(Cc2cccc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3cccc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine?
The InChIKey is USXJAMSITDOSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N2O7/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.
What are the key properties of N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine?
N-(4-butoxyphenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine has a molecular weight of 760.97 g/mol, XLogP of 9.92, 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 is sourced from PubChem (CID 18174201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).