ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate

C22H29N3O5 — CID 108831036

IUPACethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\NC(C)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C22H29N3O5/c1-5-30-22(27)16-8-10-25(11-9-16)21(26)18(13-23)14-24-15(2)17-6-7-19(28-3)20(12-17)29-4/h6-7,12,14-16,24H,5,8-11H2,1-4H3/b18-14-
InChIKeyMIUQMJPUZNLMEJ-JXAWBTAJSA-N
MW415.49 g/mol
LogP2.56
Rot. Bonds8

About ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 108831036) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
PubChem CID108831036
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nameethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\NC(C)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C22H29N3O5/c1-5-30-22(27)16-8-10-25(11-9-16)21(26)18(13-23)14-24-15(2)17-6-7-19(28-3)20(12-17)29-4/h6-7,12,14-16,24H,5,8-11H2,1-4H3/b18-14-
InChIKeyMIUQMJPUZNLMEJ-JXAWBTAJSA-N
XLogP2.56
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108831032
ethyl 1-[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831245
ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831005
ethyl 1-[(Z)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108830968
ethyl 1-[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831144
ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831262
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839210
ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831022
1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108847185
ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831281
ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831307
ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108847216

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate (CID 108831036) is ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C(C#N)=C\NC(C)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is MIUQMJPUZNLMEJ-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-5-30-22(27)16-8-10-25(11-9-16)21(26)18(13-23)14-24-15(2)17-6-7-19(28-3)20(12-17)29-4/h6-7,12,14-16,24H,5,8-11H2,1-4H3/b18-14-.
What are the key properties of ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108831036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).