N-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine

C44H49N3O2 — CID 70224263

IUPACN-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine
SMILESc1ccc(CCN(C2CCN(c3ccc(OCc4ccccc4)cc3)CC2)C2CCN(c3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C44H49N3O2/c1-4-10-36(11-5-1)24-33-47(41-25-29-45(30-26-41)39-16-20-43(21-17-39)48-34-37-12-6-2-7-13-37)42-27-31-46(32-28-42)40-18-22-44(23-19-40)49-35-38-14-8-3-9-15-38/h1-23,41-42H,24-35H2
InChIKeyDNAVSXSXYYBNSM-UHFFFAOYSA-N
MW651.90 g/mol
LogP9.03
Rot. Bonds13

About N-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine

N-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine (PubChem CID 70224263) has the molecular formula C44H49N3O2 and a molecular weight of 651.90 g/mol. Its IUPAC name is N-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine
PubChem CID70224263
Molecular FormulaC44H49N3O2
Molecular Weight651.90 g/mol
Exact Mass651.38
IUPAC NameN-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine
SMILESc1ccc(CCN(C2CCN(c3ccc(OCc4ccccc4)cc3)CC2)C2CCN(c3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C44H49N3O2/c1-4-10-36(11-5-1)24-33-47(41-25-29-45(30-26-41)39-16-20-43(21-17-39)48-34-37-12-6-2-7-13-37)42-27-31-46(32-28-42)40-18-22-44(23-19-40)49-35-38-14-8-3-9-15-38/h1-23,41-42H,24-35H2
InChIKeyDNAVSXSXYYBNSM-UHFFFAOYSA-N
XLogP9.03
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.90
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenylbutyl)-1-(4-phenylmethoxyphenyl)piperidin-4-amine
CID 21260549
N-[1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]acetamide
CID 138534083
2-[4-(4-benzylpiperidin-1-yl)phenoxy]-N,N-dimethylethanamine
CID 110452589
4-[(cyclobutylamino)methyl]-1-(4-phenylmethoxyphenyl)piperidin-4-ol
CID 66783456
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
CID 58117978
N-[2-(dimethylamino)ethyl]-4-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 113105867
2-[[1-(4-methoxyphenyl)piperidin-4-yl]-(3-phenylpropyl)amino]acetic acid
CID 110161331
1-(4-nitrophenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 2846057
3,3-dimethyl-1-(4-phenylmethoxyphenyl)-4-(1-phenylpropyl)piperidine
CID 174368202
N-chloro-N-ethyl-2-(4-phenylmethoxyphenyl)ethanamine
CID 89197006
1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine
CID 113079245

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine?
The IUPAC name of N-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine (CID 70224263) is N-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine.
What is the SMILES notation for N-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine?
The canonical SMILES for N-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine is c1ccc(CCN(C2CCN(c3ccc(OCc4ccccc4)cc3)CC2)C2CCN(c3ccc(OCc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of N-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine?
The InChIKey is DNAVSXSXYYBNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N3O2/c1-4-10-36(11-5-1)24-33-47(41-25-29-45(30-26-41)39-16-20-43(21-17-39)48-34-37-12-6-2-7-13-37)42-27-31-46(32-28-42)40-18-22-44(23-19-40)49-35-38-14-8-3-9-15-38/h1-23,41-42H,24-35H2.
What are the key properties of N-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine?
N-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine has a molecular weight of 651.90 g/mol, XLogP of 9.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-1-(4-phenylmethoxyphenyl)-N-[1-(4-phenylmethoxyphenyl)piperidin-4-yl]piperidin-4-amine is sourced from PubChem (CID 70224263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).