2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine

C44H60N4O5 — CID 159823612

IUPAC2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine
SMILESCC1(Oc2ccccc2)CCNCC1.CN(C)c1ccccc1OCC=O.CN(C)c1ccccc1OCCN1CCC(C)(Oc2ccccc2)CC1
InChIInChI=1S/C22H30N2O2.C12H17NO.C10H13NO2/c1-22(26-19-9-5-4-6-10-19)13-15-24(16-14-22)17-18-25-21-12-8-7-11-20(21)23(2)3;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;1-11(2)9-5-3-4-6-10(9)13-8-7-12/h4-12H,13-18H2,1-3H3;2-6,13H,7-10H2,1H3;3-7H,8H2,1-2H3
InChIKeyNMNYEFNJFACBLZ-UHFFFAOYSA-N
MW724.99 g/mol
LogP7.60
Rot. Bonds13

About 2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine

2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine (PubChem CID 159823612) has the molecular formula C44H60N4O5 and a molecular weight of 724.99 g/mol. Its IUPAC name is 2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine
PubChem CID159823612
Molecular FormulaC44H60N4O5
Molecular Weight724.99 g/mol
Exact Mass724.46
IUPAC Name2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine
SMILESCC1(Oc2ccccc2)CCNCC1.CN(C)c1ccccc1OCC=O.CN(C)c1ccccc1OCCN1CCC(C)(Oc2ccccc2)CC1
InChIInChI=1S/C22H30N2O2.C12H17NO.C10H13NO2/c1-22(26-19-9-5-4-6-10-19)13-15-24(16-14-22)17-18-25-21-12-8-7-11-20(21)23(2)3;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;1-11(2)9-5-3-4-6-10(9)13-8-7-12/h4-12H,13-18H2,1-3H3;2-6,13H,7-10H2,1H3;3-7H,8H2,1-2H3
InChIKeyNMNYEFNJFACBLZ-UHFFFAOYSA-N
XLogP7.60
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride
CID 158779869
1-[2-(2-ethenylphenoxy)ethyl]-4-methyl-4-phenoxypiperidine
CID 121429936
1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride
CID 162238753
N,N-dimethyl-2-(2-morpholin-4-ylethoxy)aniline
CID 147491623
4-(2-chlorophenoxy)-1-[2-(4-fluorophenoxy)ethyl]-4-methylpiperidine
CID 121418729
1-(2-bromoethoxy)-2-fluorobenzene;3-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine
CID 160904736
4-(4-chlorophenoxy)-4-methyl-1-(4-phenoxybutyl)piperidine
CID 121418465
2-(dimethylamino)-6-(2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 58006139
tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride
CID 160573950
2-methyl-6-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline
CID 145107872
1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine
CID 158289546
4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-methoxyphenoxy)ethyl]-4-methylpiperidine
CID 121418386

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine?
The IUPAC name of 2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine (CID 159823612) is 2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine.
What is the SMILES notation for 2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine?
The canonical SMILES for 2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine is CC1(Oc2ccccc2)CCNCC1.CN(C)c1ccccc1OCC=O.CN(C)c1ccccc1OCCN1CCC(C)(Oc2ccccc2)CC1.
What is the InChIKey of 2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine?
The InChIKey is NMNYEFNJFACBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2.C12H17NO.C10H13NO2/c1-22(26-19-9-5-4-6-10-19)13-15-24(16-14-22)17-18-25-21-12-8-7-11-20(21)23(2)3;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;1-11(2)9-5-3-4-6-10(9)13-8-7-12/h4-12H,13-18H2,1-3H3;2-6,13H,7-10H2,1H3;3-7H,8H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine?
2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine has a molecular weight of 724.99 g/mol, XLogP of 7.60, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine is sourced from PubChem (CID 159823612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).