(1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine

C28H37N3O2 — CID 26335823

IUPAC(1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine
SMILESCOCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(C)o2)CC1
InChIInChI=1S/C28H37N3O2/c1-23-11-12-27(33-23)22-30-16-13-25(14-17-30)28(20-24-8-4-3-5-9-24)31(18-19-32-2)21-26-10-6-7-15-29-26/h3-12,15,25,28H,13-14,16-22H2,1-2H3/t28-/m0/s1
InChIKeyIAGSMXYLNSAIEK-NDEPHWFRSA-N
MW447.62 g/mol
LogP4.95
Rot. Bonds11

About (1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine

(1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine (PubChem CID 26335823) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine
PubChem CID26335823
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name(1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine
SMILESCOCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(C)o2)CC1
InChIInChI=1S/C28H37N3O2/c1-23-11-12-27(33-23)22-30-16-13-25(14-17-30)28(20-24-8-4-3-5-9-24)31(18-19-32-2)21-26-10-6-7-15-29-26/h3-12,15,25,28H,13-14,16-22H2,1-2H3/t28-/m0/s1
InChIKeyIAGSMXYLNSAIEK-NDEPHWFRSA-N
XLogP4.95
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 42452737
N-cyclopropyl-N-[1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 45178137
(1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
CID 29256610
(1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
CID 42168993
1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone
CID 118757257
3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171695629
6-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 45226926
(1S,5R)-3-[(5-methylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72891861
9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372242
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 134055397
(4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364166
[5-[[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 126465797

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine?
The IUPAC name of (1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine (CID 26335823) is (1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine?
The canonical SMILES for (1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine is COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(C)o2)CC1.
What is the InChIKey of (1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine?
The InChIKey is IAGSMXYLNSAIEK-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-23-11-12-27(33-23)22-30-16-13-25(14-17-30)28(20-24-8-4-3-5-9-24)31(18-19-32-2)21-26-10-6-7-15-29-26/h3-12,15,25,28H,13-14,16-22H2,1-2H3/t28-/m0/s1.
What are the key properties of (1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine?
(1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine has a molecular weight of 447.62 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine is sourced from PubChem (CID 26335823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).