N-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline

C28H34N2O2 — CID 171395486

IUPACN-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline
SMILESCCCN(C)c1ccc(CN2CCCC(Oc3cccc(Oc4ccccc4)c3)C2)cc1
InChIInChI=1S/C28H34N2O2/c1-3-18-29(2)24-16-14-23(15-17-24)21-30-19-8-13-28(22-30)32-27-12-7-11-26(20-27)31-25-9-5-4-6-10-25/h4-7,9-12,14-17,20,28H,3,8,13,18-19,21-22H2,1-2H3
InChIKeyAHNKRVIKBJXBLP-UHFFFAOYSA-N
MW430.59 g/mol
LogP6.37
Rot. Bonds9

About N-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline

N-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline (PubChem CID 171395486) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is N-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline.

Molecular Properties

Compound NameN-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline
PubChem CID171395486
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC NameN-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline
SMILESCCCN(C)c1ccc(CN2CCCC(Oc3cccc(Oc4ccccc4)c3)C2)cc1
InChIInChI=1S/C28H34N2O2/c1-3-18-29(2)24-16-14-23(15-17-24)21-30-19-8-13-28(22-30)32-27-12-7-11-26(20-27)31-25-9-5-4-6-10-25/h4-7,9-12,14-17,20,28H,3,8,13,18-19,21-22H2,1-2H3
InChIKeyAHNKRVIKBJXBLP-UHFFFAOYSA-N
XLogP6.37
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(3-propan-2-ylphenoxy)piperidine
CID 59734568
(3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine
CID 59734571
(3S)-1-[(3-cyclopentyloxyphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 99959391
4-[[(3R)-3-ethylpiperidin-1-yl]methyl]-N,N-dimethylaniline
CID 145119279
[(3S)-1-benzylpiperidin-3-yl] butanoate
CID 132566601
N-methyl-3-[4-(2-phenoxyethoxy)phenoxy]-N-propylaniline
CID 67928177
N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride
CID 67793853
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-3-ol
CID 7439337
1-ethyl-3-(4-ethylphenoxy)piperidine
CID 142830615
1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-amine
CID 59681853
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90484118

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline?
The IUPAC name of N-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline (CID 171395486) is N-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline.
What is the SMILES notation for N-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline?
The canonical SMILES for N-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline is CCCN(C)c1ccc(CN2CCCC(Oc3cccc(Oc4ccccc4)c3)C2)cc1.
What is the InChIKey of N-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline?
The InChIKey is AHNKRVIKBJXBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-3-18-29(2)24-16-14-23(15-17-24)21-30-19-8-13-28(22-30)32-27-12-7-11-26(20-27)31-25-9-5-4-6-10-25/h4-7,9-12,14-17,20,28H,3,8,13,18-19,21-22H2,1-2H3.
What are the key properties of N-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline?
N-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline has a molecular weight of 430.59 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[3-(3-phenoxyphenoxy)piperidin-1-yl]methyl]-N-propylaniline is sourced from PubChem (CID 171395486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).