N-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide

C26H32N2O2 — CID 25456627

IUPACN-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
SMILESC#Cc1cccc(C(=O)N(CC)C[C@H]2CCCN(CCc3cccc(OC)c3)C2)c1
InChIInChI=1S/C26H32N2O2/c1-4-21-9-6-12-24(17-21)26(29)28(5-2)20-23-11-8-15-27(19-23)16-14-22-10-7-13-25(18-22)30-3/h1,6-7,9-10,12-13,17-18,23H,5,8,11,14-16,19-20H2,2-3H3/t23-/m0/s1
InChIKeyZHKYQELUXPSWBT-QHCPKHFHSA-N
MW404.55 g/mol
LogP4.09
Rot. Bonds8

About N-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide

N-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide (PubChem CID 25456627) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is N-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
PubChem CID25456627
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC NameN-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
SMILESC#Cc1cccc(C(=O)N(CC)C[C@H]2CCCN(CCc3cccc(OC)c3)C2)c1
InChIInChI=1S/C26H32N2O2/c1-4-21-9-6-12-24(17-21)26(29)28(5-2)20-23-11-8-15-27(19-23)16-14-22-10-7-13-25(18-22)30-3/h1,6-7,9-10,12-13,17-18,23H,5,8,11,14-16,19-20H2,2-3H3/t23-/m0/s1
InChIKeyZHKYQELUXPSWBT-QHCPKHFHSA-N
XLogP4.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 140931186
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-2-methylpyrimidine-5-carboxamide
CID 72889277
4-ethenyl-N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 45199416
2-(dimethylamino)-N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]acetamide
CID 45229441
N-ethyl-2-methoxy-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]acetamide
CID 45218660
N-ethyl-N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 97454121
N-ethyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-5-methylthiophene-2-carboxamide
CID 42401892
N-ethyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-2-methylsulfanylacetamide
CID 42401697
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-oxazole-5-carboxamide
CID 72876962
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]oxane-4-carboxamide
CID 45234537
4-chloro-N-ethyl-2-fluoro-N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 42415674
methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate
CID 42509025

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide?
The IUPAC name of N-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide (CID 25456627) is N-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide?
The canonical SMILES for N-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide is C#Cc1cccc(C(=O)N(CC)C[C@H]2CCCN(CCc3cccc(OC)c3)C2)c1.
What is the InChIKey of N-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide?
The InChIKey is ZHKYQELUXPSWBT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-4-21-9-6-12-24(17-21)26(29)28(5-2)20-23-11-8-15-27(19-23)16-14-22-10-7-13-25(18-22)30-3/h1,6-7,9-10,12-13,17-18,23H,5,8,11,14-16,19-20H2,2-3H3/t23-/m0/s1.
What are the key properties of N-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide?
N-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide has a molecular weight of 404.55 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-ethynyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide is sourced from PubChem (CID 25456627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).