3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine

C29H38N2O — CID 153396724

IUPAC3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Oc1ccccc1C1CCN(CCC2=CCCC=C2)CC1)c1ccccc1
InChIInChI=1S/C29H38N2O/c1-30-20-16-28(26-12-6-3-7-13-26)32-29-15-9-8-14-27(29)25-18-22-31(23-19-25)21-17-24-10-4-2-5-11-24/h3-4,6-15,25,28,30H,2,5,16-23H2,1H3
InChIKeyAVMUUHDKKAFQDU-UHFFFAOYSA-N
MW430.64 g/mol
LogP6.26
Rot. Bonds10

About 3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine

3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine (PubChem CID 153396724) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is 3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine
PubChem CID153396724
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC Name3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Oc1ccccc1C1CCN(CCC2=CCCC=C2)CC1)c1ccccc1
InChIInChI=1S/C29H38N2O/c1-30-20-16-28(26-12-6-3-7-13-26)32-29-15-9-8-14-27(29)25-18-22-31(23-19-25)21-17-24-10-4-2-5-11-24/h3-4,6-15,25,28,30H,2,5,16-23H2,1H3
InChIKeyAVMUUHDKKAFQDU-UHFFFAOYSA-N
XLogP6.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol
CID 146308929
N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine
CID 139527788
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
3-(2-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 19102986
N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146309029
2-[3-(methylamino)-1-phenylpropoxy]-N-(2-phenylethyl)aniline
CID 138738161
(3R)-N-methyl-3-phenyl-3-(2-propylsulfanylphenoxy)propan-1-amine
CID 11175584
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
(3S)-3-(2,3-dihydro-1H-inden-4-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 146397496
(3R)-3-(1-benzofuran-4-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 58630691
N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride
CID 87836979
N-[[2-[3-(methylamino)-1-phenylpropoxy]phenyl]methyl]aniline
CID 138738140

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine (CID 153396724) is 3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine is CNCCC(Oc1ccccc1C1CCN(CCC2=CCCC=C2)CC1)c1ccccc1.
What is the InChIKey of 3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine?
The InChIKey is AVMUUHDKKAFQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O/c1-30-20-16-28(26-12-6-3-7-13-26)32-29-15-9-8-14-27(29)25-18-22-31(23-19-25)21-17-24-10-4-2-5-11-24/h3-4,6-15,25,28,30H,2,5,16-23H2,1H3.
What are the key properties of 3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine?
3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine has a molecular weight of 430.64 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 153396724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).