ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate

C15H24N4O3 — CID 108832055

IUPACethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate
SMILESCCOC(=O)N(/C=C(/C#N)C(=O)N1CCC(C)CC1)CCN
InChIInChI=1S/C15H24N4O3/c1-3-22-15(21)19(9-6-16)11-13(10-17)14(20)18-7-4-12(2)5-8-18/h11-12H,3-9,16H2,1-2H3/b13-11-
InChIKeyBIFYOSLXHUNNLA-QBFSEMIESA-N
MW308.38 g/mol
LogP1.07
Rot. Bonds5

About ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate

ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate (PubChem CID 108832055) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate.

Molecular Properties

Compound Nameethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate
PubChem CID108832055
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nameethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate
SMILESCCOC(=O)N(/C=C(/C#N)C(=O)N1CCC(C)CC1)CCN
InChIInChI=1S/C15H24N4O3/c1-3-22-15(21)19(9-6-16)11-13(10-17)14(20)18-7-4-12(2)5-8-18/h11-12H,3-9,16H2,1-2H3/b13-11-
InChIKeyBIFYOSLXHUNNLA-QBFSEMIESA-N
XLogP1.07
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.07
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'}

Analyze ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate with MolForge

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Related Compounds

ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
CID 108841343
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]carbamate
CID 108830944
(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831872
N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide
CID 108841238
(Z)-3-[bis(2-methoxyethyl)amino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831912
ethyl 1-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108830995
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate
CID 108834282
(E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 146681972
(Z)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 118234163
ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
CID 108819018
ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831170
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate
CID 108820888

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate?
The IUPAC name of ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate (CID 108832055) is ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate.
What is the SMILES notation for ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate?
The canonical SMILES for ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate is CCOC(=O)N(/C=C(/C#N)C(=O)N1CCC(C)CC1)CCN.
What is the InChIKey of ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate?
The InChIKey is BIFYOSLXHUNNLA-QBFSEMIESA-N. The full InChI is InChI=1S/C15H24N4O3/c1-3-22-15(21)19(9-6-16)11-13(10-17)14(20)18-7-4-12(2)5-8-18/h11-12H,3-9,16H2,1-2H3/b13-11-.
What are the key properties of ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate?
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate has a molecular weight of 308.38 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate is sourced from PubChem (CID 108832055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).