N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C25H33N3O — CID 54406074

IUPACN-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(C=Cc1cccnc1)NCCCCC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H33N3O/c29-25(12-11-24-10-6-16-26-21-24)27-17-5-4-9-23-14-19-28(20-15-23)18-13-22-7-2-1-3-8-22/h1-3,6-8,10-12,16,21,23H,4-5,9,13-15,17-20H2,(H,27,29)
InChIKeyVQTNGKYWKKGWHX-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.34
Rot. Bonds10

About N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 54406074) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID54406074
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC NameN-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(C=Cc1cccnc1)NCCCCC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H33N3O/c29-25(12-11-24-10-6-16-26-21-24)27-17-5-4-9-23-14-19-28(20-15-23)18-13-22-7-2-1-3-8-22/h1-3,6-8,10-12,16,21,23H,4-5,9,13-15,17-20H2,(H,27,29)
InChIKeyVQTNGKYWKKGWHX-UHFFFAOYSA-N
XLogP4.34
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(1-acetylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 10236764
N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide;hydrochloride
CID 146159435
N-[6-(1-benzoylpiperidin-4-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
CID 68649734
(E)-N-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 15616538
N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 54177071
(Z)-N-[4-[4-(9H-fluoren-9-yl)piperazin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 66595349
(Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide
CID 68504453
(E)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 10150273
(Z)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 68649842
(E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 163468241
(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 45481261
(Z)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 66595400

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 54406074) is N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is O=C(C=Cc1cccnc1)NCCCCC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is VQTNGKYWKKGWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c29-25(12-11-24-10-6-16-26-21-24)27-17-5-4-9-23-14-19-28(20-15-23)18-13-22-7-2-1-3-8-22/h1-3,6-8,10-12,16,21,23H,4-5,9,13-15,17-20H2,(H,27,29).
What are the key properties of N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 391.56 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 54406074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).