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

C14H21N5O3 — CID 108841238

IUPACN-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)N1CCN(C(C)=O)CC1)CCN
InChIInChI=1S/C14H21N5O3/c1-11(20)17-5-7-18(8-6-17)14(22)13(9-16)10-19(4-3-15)12(2)21/h10H,3-8,15H2,1-2H3/b13-10-
InChIKeyOAZVQPDNYBRPJY-RAXLEYEMSA-N
MW307.35 g/mol
LogP-1.11
Rot. Bonds4

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

N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide (PubChem CID 108841238) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide
PubChem CID108841238
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC NameN-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)N1CCN(C(C)=O)CC1)CCN
InChIInChI=1S/C14H21N5O3/c1-11(20)17-5-7-18(8-6-17)14(22)13(9-16)10-19(4-3-15)12(2)21/h10H,3-8,15H2,1-2H3/b13-10-
InChIKeyOAZVQPDNYBRPJY-RAXLEYEMSA-N
XLogP-1.11
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-1.11
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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Launch Full Analysis

Related Compounds

ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
CID 108841343
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile
CID 108841055
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate
CID 108832055
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[butyl(methyl)amino]prop-2-enenitrile
CID 108841199
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
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-(prop-2-enylamino)prop-2-enenitrile
CID 108841178
N-(3-aminopropyl)-N-[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]formamide
CID 108862362
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840132
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-morpholin-4-ylprop-2-enenitrile
CID 108841053
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(N-ethylanilino)prop-2-enenitrile
CID 108863886
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108841059

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide?
The IUPAC name of N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide (CID 108841238) is N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide.
What is the SMILES notation for N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide?
The canonical SMILES for N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide is CC(=O)N(/C=C(/C#N)C(=O)N1CCN(C(C)=O)CC1)CCN.
What is the InChIKey of N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide?
The InChIKey is OAZVQPDNYBRPJY-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-11(20)17-5-7-18(8-6-17)14(22)13(9-16)10-19(4-3-15)12(2)21/h10H,3-8,15H2,1-2H3/b13-10-.
What are the key properties of N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide?
N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide has a molecular weight of 307.35 g/mol, XLogP of -1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide is sourced from PubChem (CID 108841238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).