N-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine

C27H33N3O — CID 127024903

IUPACN-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H33N3O/c1-3-28-17-21-6-10-23(11-7-21)26-16-25(31-19-22-12-14-29-15-13-22)18-30-27(26)24-8-4-20(2)5-9-24/h4-11,16,18,22,28-29H,3,12-15,17,19H2,1-2H3
InChIKeyASBGZWKSHORKFW-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.21
Rot. Bonds8

About N-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine

N-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine (PubChem CID 127024903) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine
PubChem CID127024903
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC NameN-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H33N3O/c1-3-28-17-21-6-10-23(11-7-21)26-16-25(31-19-22-12-14-29-15-13-22)18-30-27(26)24-8-4-20(2)5-9-24/h4-11,16,18,22,28-29H,3,12-15,17,19H2,1-2H3
InChIKeyASBGZWKSHORKFW-UHFFFAOYSA-N
XLogP5.21
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine (CID 127024903) is N-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine is CCNCc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine?
The InChIKey is ASBGZWKSHORKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O/c1-3-28-17-21-6-10-23(11-7-21)26-16-25(31-19-22-12-14-29-15-13-22)18-30-27(26)24-8-4-20(2)5-9-24/h4-11,16,18,22,28-29H,3,12-15,17,19H2,1-2H3.
What are the key properties of N-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine?
N-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine has a molecular weight of 415.58 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 127024903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).