ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate

C22H32N2O5 — CID 43010695

IUPACethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
SMILESCCCCOc1ccc(/C=C/C(=O)NC2CCN(C(=O)OCC)CC2)cc1OC
InChIInChI=1S/C22H32N2O5/c1-4-6-15-29-19-9-7-17(16-20(19)27-3)8-10-21(25)23-18-11-13-24(14-12-18)22(26)28-5-2/h7-10,16,18H,4-6,11-15H2,1-3H3,(H,23,25)/b10-8+
InChIKeyFSKVUZANTHQAIN-CSKARUKUSA-N
MW404.51 g/mol
LogP3.62
Rot. Bonds9

About ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate

ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate (PubChem CID 43010695) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
PubChem CID43010695
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nameethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
SMILESCCCCOc1ccc(/C=C/C(=O)NC2CCN(C(=O)OCC)CC2)cc1OC
InChIInChI=1S/C22H32N2O5/c1-4-6-15-29-19-9-7-17(16-20(19)27-3)8-10-21(25)23-18-11-13-24(14-12-18)22(26)28-5-2/h7-10,16,18H,4-6,11-15H2,1-3H3,(H,23,25)/b10-8+
InChIKeyFSKVUZANTHQAIN-CSKARUKUSA-N
XLogP3.62
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416
ethyl 4-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]piperidine-1-carboxylate
CID 46798927
ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34140523
N-[1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 34424345
ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 54497397
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767527
ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate
CID 19004746
ethyl 4-[4-[(4-butoxy-3-methoxybenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611533
ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542300
N-[1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55749638
3-[4-(2-chloroethoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 54496870

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate (CID 43010695) is ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate is CCCCOc1ccc(/C=C/C(=O)NC2CCN(C(=O)OCC)CC2)cc1OC.
What is the InChIKey of ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate?
The InChIKey is FSKVUZANTHQAIN-CSKARUKUSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-4-6-15-29-19-9-7-17(16-20(19)27-3)8-10-21(25)23-18-11-13-24(14-12-18)22(26)28-5-2/h7-10,16,18H,4-6,11-15H2,1-3H3,(H,23,25)/b10-8+.
What are the key properties of ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 43010695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).