(E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide

C29H43N3O4 — CID 19004666

IUPAC(E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCC(C)CC2)ccc1OCC(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C29H43N3O4/c1-22-6-10-24(11-7-22)30-28(33)13-9-23-8-12-26(27(20-23)35-2)36-21-29(34)32-18-14-25(15-19-32)31-16-4-3-5-17-31/h8-9,12-13,20,22,24-25H,3-7,10-11,14-19,21H2,1-2H3,(H,30,33)/b13-9+
InChIKeyZLFFHAYBNCGFJN-UKTHLTGXSA-N
MW497.68 g/mol
LogP4.26
Rot. Bonds8

About (E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide

(E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide (PubChem CID 19004666) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
PubChem CID19004666
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Name(E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCC(C)CC2)ccc1OCC(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C29H43N3O4/c1-22-6-10-24(11-7-22)30-28(33)13-9-23-8-12-26(27(20-23)35-2)36-21-29(34)32-18-14-25(15-19-32)31-16-4-3-5-17-31/h8-9,12-13,20,22,24-25H,3-7,10-11,14-19,21H2,1-2H3,(H,30,33)/b13-9+
InChIKeyZLFFHAYBNCGFJN-UKTHLTGXSA-N
XLogP4.26
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 54497397
3-[4-(2-chloroethoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 54496870
(E)-3-[4-(5-chloropentoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004737
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
CID 67753006
CID 67753006
sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate
CID 67752974
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)prop-2-enamide
CID 74514644
bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 67753060
ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate
CID 19004746
ethane;2-(2-methoxyphenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 142232731
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide (CID 19004666) is (E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide is COc1cc(/C=C/C(=O)NC2CCC(C)CC2)ccc1OCC(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of (E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide?
The InChIKey is ZLFFHAYBNCGFJN-UKTHLTGXSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-22-6-10-24(11-7-22)30-28(33)13-9-23-8-12-26(27(20-23)35-2)36-21-29(34)32-18-14-25(15-19-32)31-16-4-3-5-17-31/h8-9,12-13,20,22,24-25H,3-7,10-11,14-19,21H2,1-2H3,(H,30,33)/b13-9+.
What are the key properties of (E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide?
(E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide has a molecular weight of 497.68 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 19004666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).