1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine

C27H33N3O — CID 90070225

IUPAC1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
SMILESCc1cc(C)cc(OCc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H33N3O/c1-18-9-19(2)12-22(11-18)26-16-29-15-23(27(26)30-7-5-24(28)6-8-30)17-31-25-13-20(3)10-21(4)14-25/h9-16,24H,5-8,17,28H2,1-4H3
InChIKeyZDQHFPUNJBKNAA-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.49
Rot. Bonds5

About 1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine

1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine (PubChem CID 90070225) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
PubChem CID90070225
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
SMILESCc1cc(C)cc(OCc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H33N3O/c1-18-9-19(2)12-22(11-18)26-16-29-15-23(27(26)30-7-5-24(28)6-8-30)17-31-25-13-20(3)10-21(4)14-25/h9-16,24H,5-8,17,28H2,1-4H3
InChIKeyZDQHFPUNJBKNAA-UHFFFAOYSA-N
XLogP5.49
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine with MolForge

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Related Compounds

(2S,3S)-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10499614
N-(4-(benzyloxy)phenethyl)pyridin-4-amine
CID 44292136
2-Methyl-3-({[3'-(Piperidin-4-Yl)[1,1'-Biphenyl]-4-Yl]oxy}methyl)pyridine
CID 129900135
3-[2-Methyl-3-(piperidin-4-yl)phenoxymethyl]pyridine
CID 25263319
1-[3-[4-(4-Fluorophenyl)phenoxy]propyl]-4-pyridin-4-ylpiperazine
CID 162662563
1-[3-(4-Benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
CID 162666847
4-Amino-1-(4-benzhydryloxy-benzyl)-pyridinium
CID 44292022
1-(2-(2-Ethoxyphenyl)-1-(pyridin-3-yl)ethyl)piperazine
CID 44414809
3-[1-[(3-Propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride
CID 6603597
4-Amino-1-(4-benzyloxy-benzyl)-pyridinium
CID 9838954
Rac-3-((biphenyl-2-yloxy)(piperidin-4-yl)methyl)pyridine
CID 44188274
4-Amino-1-[4-(1,3-diphenyl-propoxy)-benzyl]-pyridinium
CID 44292003

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine?
The IUPAC name of 1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine (CID 90070225) is 1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine?
The canonical SMILES for 1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine is Cc1cc(C)cc(OCc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1.
What is the InChIKey of 1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine?
The InChIKey is ZDQHFPUNJBKNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O/c1-18-9-19(2)12-22(11-18)26-16-29-15-23(27(26)30-7-5-24(28)6-8-30)17-31-25-13-20(3)10-21(4)14-25/h9-16,24H,5-8,17,28H2,1-4H3.
What are the key properties of 1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine?
1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine has a molecular weight of 415.58 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine is sourced from PubChem (CID 90070225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).