ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate

C27H40N2O5 — CID 19004746

IUPACethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCOc2ccc(/C=C/C(=O)NC3CCC(C)CC3)cc2OC)CC1
InChIInChI=1S/C27H40N2O5/c1-4-33-27(31)22-13-15-29(16-14-22)17-18-34-24-11-7-21(19-25(24)32-3)8-12-26(30)28-23-9-5-20(2)6-10-23/h7-8,11-12,19-20,22-23H,4-6,9-10,13-18H2,1-3H3,(H,28,30)/b12-8+
InChIKeyHJQJPRYUOTUCMN-XYOKQWHBSA-N
MW472.63 g/mol
LogP4.06
Rot. Bonds10

About ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate

ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate (PubChem CID 19004746) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate
PubChem CID19004746
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Nameethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCOc2ccc(/C=C/C(=O)NC3CCC(C)CC3)cc2OC)CC1
InChIInChI=1S/C27H40N2O5/c1-4-33-27(31)22-13-15-29(16-14-22)17-18-34-24-11-7-21(19-25(24)32-3)8-12-26(30)28-23-9-5-20(2)6-10-23/h7-8,11-12,19-20,22-23H,4-6,9-10,13-18H2,1-3H3,(H,28,30)/b12-8+
InChIKeyHJQJPRYUOTUCMN-XYOKQWHBSA-N
XLogP4.06
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate with MolForge

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Related Compounds

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 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
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695
(E)-3-[4-(5-chloropentoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004737
sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate
CID 67752974
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416
CID 67753006
CID 67753006
(E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004720
(E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004666
(E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 67753243

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate (CID 19004746) is ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCOc2ccc(/C=C/C(=O)NC3CCC(C)CC3)cc2OC)CC1.
What is the InChIKey of ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate?
The InChIKey is HJQJPRYUOTUCMN-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-4-33-27(31)22-13-15-29(16-14-22)17-18-34-24-11-7-21(19-25(24)32-3)8-12-26(30)28-23-9-5-20(2)6-10-23/h7-8,11-12,19-20,22-23H,4-6,9-10,13-18H2,1-3H3,(H,28,30)/b12-8+.
What are the key properties of ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 19004746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).