(E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide

C29H38N4O3 — CID 160523382

IUPAC(E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide
SMILESCCC(CC)(NC(=O)/C(C#N)=C/c1ccccn1)c1ccc(OCCOCCN2CCCCC2)cc1
InChIInChI=1S/C29H38N4O3/c1-3-29(4-2,32-28(34)24(23-30)22-26-10-6-7-15-31-26)25-11-13-27(14-12-25)36-21-20-35-19-18-33-16-8-5-9-17-33/h6-7,10-15,22H,3-5,8-9,16-21H2,1-2H3,(H,32,34)/b24-22+
InChIKeyHYXOOIMEEUNQBM-ZNTNEXAZSA-N
MW490.65 g/mol
LogP4.70
Rot. Bonds13

About (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide

(E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide (PubChem CID 160523382) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide
PubChem CID160523382
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name(E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide
SMILESCCC(CC)(NC(=O)/C(C#N)=C/c1ccccn1)c1ccc(OCCOCCN2CCCCC2)cc1
InChIInChI=1S/C29H38N4O3/c1-3-29(4-2,32-28(34)24(23-30)22-26-10-6-7-15-31-26)25-11-13-27(14-12-25)36-21-20-35-19-18-33-16-8-5-9-17-33/h6-7,10-15,22H,3-5,8-9,16-21H2,1-2H3,(H,32,34)/b24-22+
InChIKeyHYXOOIMEEUNQBM-ZNTNEXAZSA-N
XLogP4.70
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane
CID 142590549
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[3-[4-[2-(diethylamino)ethoxy]phenyl]pentan-3-yl]prop-2-enamide;(E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[4-[4-[2-(diethylamino)ethoxy]phenyl]heptan-4-yl]prop-2-enamide;(E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-[2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]phenyl]pentan-3-yl]prop-2-enamide;(E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]heptan-4-yl]prop-2-enamide;(E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pentan-3-yl]prop-2-enamide
CID 159281309
1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid
CID 2922263
1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperidine
CID 70865812
2-(2-piperidin-1-ylethoxy)ethyl 2-ethyl-2-phenylbutanoate
CID 68613442
2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
CID 123267920
2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide
CID 167312568
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
(E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 17379835
(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911080
1-[2-(2-naphthalen-2-yloxyethoxy)ethyl]pyrrolidine
CID 2246231
1-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 2270536

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide (CID 160523382) is (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide is CCC(CC)(NC(=O)/C(C#N)=C/c1ccccn1)c1ccc(OCCOCCN2CCCCC2)cc1.
What is the InChIKey of (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide?
The InChIKey is HYXOOIMEEUNQBM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-3-29(4-2,32-28(34)24(23-30)22-26-10-6-7-15-31-26)25-11-13-27(14-12-25)36-21-20-35-19-18-33-16-8-5-9-17-33/h6-7,10-15,22H,3-5,8-9,16-21H2,1-2H3,(H,32,34)/b24-22+.
What are the key properties of (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide?
(E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide has a molecular weight of 490.65 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 160523382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).