ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate

C20H25N3O3 — CID 108831281

IUPACethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\NCc2ccccc2C)CC1
InChIInChI=1S/C20H25N3O3/c1-3-26-20(25)16-8-10-23(11-9-16)19(24)18(12-21)14-22-13-17-7-5-4-6-15(17)2/h4-7,14,16,22H,3,8-11,13H2,1-2H3/b18-14-
InChIKeyHVRHHVCZUUATAG-JXAWBTAJSA-N
MW355.44 g/mol
LogP2.29
Rot. Bonds6

About ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 108831281) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
PubChem CID108831281
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\NCc2ccccc2C)CC1
InChIInChI=1S/C20H25N3O3/c1-3-26-20(25)16-8-10-23(11-9-16)19(24)18(12-21)14-22-13-17-7-5-4-6-15(17)2/h4-7,14,16,22H,3,8-11,13H2,1-2H3/b18-14-
InChIKeyHVRHHVCZUUATAG-JXAWBTAJSA-N
XLogP2.29
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831217
(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862467
ethyl 1-[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831245
ethyl 1-[(Z)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831291
ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831251
ethyl 1-[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831144
ethyl 1-[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831300
ethyl 1-[(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831229
ethyl 1-[(Z)-2-cyano-3-(3-ethoxypropylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831001
ethyl 1-[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831135
ethyl 1-[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831296
ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831262

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate (CID 108831281) is ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C(C#N)=C\NCc2ccccc2C)CC1.
What is the InChIKey of ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is HVRHHVCZUUATAG-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-26-20(25)16-8-10-23(11-9-16)19(24)18(12-21)14-22-13-17-7-5-4-6-15(17)2/h4-7,14,16,22H,3,8-11,13H2,1-2H3/b18-14-.
What are the key properties of ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108831281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).