(E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C27H34N4O2 — CID 163468241

IUPAC(E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
SMILESC=C(O)c1cc(N)cc(C(=C)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1
InChIInChI=1S/C27H34N4O2/c1-20(24-16-25(21(2)32)18-26(28)17-24)31-14-10-22(11-15-31)6-3-4-13-30-27(33)9-8-23-7-5-12-29-19-23/h5,7-9,12,16-19,22,32H,1-4,6,10-11,13-15,28H2,(H,30,33)/b9-8+
InChIKeyBUKJMOUXWVEXNZ-CMDGGOBGSA-N
MW446.60 g/mol
LogP4.88
Rot. Bonds10

About (E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 163468241) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID163468241
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
SMILESC=C(O)c1cc(N)cc(C(=C)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1
InChIInChI=1S/C27H34N4O2/c1-20(24-16-25(21(2)32)18-26(28)17-24)31-14-10-22(11-15-31)6-3-4-13-30-27(33)9-8-23-7-5-12-29-19-23/h5,7-9,12,16-19,22,32H,1-4,6,10-11,13-15,28H2,(H,30,33)/b9-8+
InChIKeyBUKJMOUXWVEXNZ-CMDGGOBGSA-N
XLogP4.88
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate
CID 134458747
(E)-N-[4-(1-acetylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 10236764
N-[6-(1-benzoylpiperidin-4-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
CID 68649734
N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide;hydrochloride
CID 146159435
[3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate
CID 175007745
N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 54177071
(Z)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 68649842
(E)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 10150273
N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 54406074
N-[4-[1-(3-naphthalen-2-ylprop-2-enylsulfonyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 174371307
(E)-N-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 15616538
(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide;7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid
CID 44555179

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 163468241) is (E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is C=C(O)c1cc(N)cc(C(=C)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1.
What is the InChIKey of (E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is BUKJMOUXWVEXNZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-20(24-16-25(21(2)32)18-26(28)17-24)31-14-10-22(11-15-31)6-3-4-13-30-27(33)9-8-23-7-5-12-29-19-23/h5,7-9,12,16-19,22,32H,1-4,6,10-11,13-15,28H2,(H,30,33)/b9-8+.
What are the key properties of (E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 446.60 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 163468241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).