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

C15H23N5O4 — CID 108841343

IUPACethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
SMILESCCOC(=O)N(/C=C(/C#N)C(=O)N1CCN(C(C)=O)CC1)CCN
InChIInChI=1S/C15H23N5O4/c1-3-24-15(23)20(5-4-16)11-13(10-17)14(22)19-8-6-18(7-9-19)12(2)21/h11H,3-9,16H2,1-2H3/b13-11-
InChIKeyVNBPQFXVTCMCJZ-QBFSEMIESA-N
MW337.38 g/mol
LogP-0.50
Rot. Bonds5

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

ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate (PubChem CID 108841343) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
PubChem CID108841343
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Nameethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
SMILESCCOC(=O)N(/C=C(/C#N)C(=O)N1CCN(C(C)=O)CC1)CCN
InChIInChI=1S/C15H23N5O4/c1-3-24-15(23)20(5-4-16)11-13(10-17)14(22)19-8-6-18(7-9-19)12(2)21/h11H,3-9,16H2,1-2H3/b13-11-
InChIKeyVNBPQFXVTCMCJZ-QBFSEMIESA-N
XLogP-0.50
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate
CID 108832055
N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide
CID 108841238
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]carbamate
CID 108830944
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile
CID 108841055
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[butyl(methyl)amino]prop-2-enenitrile
CID 108841199
ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
CID 108819018
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate
CID 108834282
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate
CID 108820888
ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831020
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(N-ethylanilino)prop-2-enenitrile
CID 108863886
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile
CID 108841178

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate?
The IUPAC name of ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate (CID 108841343) is ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate.
What is the SMILES notation for ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate?
The canonical SMILES for ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate is CCOC(=O)N(/C=C(/C#N)C(=O)N1CCN(C(C)=O)CC1)CCN.
What is the InChIKey of ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate?
The InChIKey is VNBPQFXVTCMCJZ-QBFSEMIESA-N. The full InChI is InChI=1S/C15H23N5O4/c1-3-24-15(23)20(5-4-16)11-13(10-17)14(22)19-8-6-18(7-9-19)12(2)21/h11H,3-9,16H2,1-2H3/b13-11-.
What are the key properties of ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate?
ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate has a molecular weight of 337.38 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate is sourced from PubChem (CID 108841343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).