N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide

C16H19N5O2 — CID 108819979

IUPACN-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)N1CCNCC1)c1cccc(N)c1
InChIInChI=1S/C16H19N5O2/c1-12(22)21(15-4-2-3-14(18)9-15)11-13(10-17)16(23)20-7-5-19-6-8-20/h2-4,9,11,19H,5-8,18H2,1H3/b13-11-
InChIKeyCRMBNRMZUPKFAG-QBFSEMIESA-N
MW313.36 g/mol
LogP0.46
Rot. Bonds3

About N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide

N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide (PubChem CID 108819979) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide
PubChem CID108819979
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC NameN-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)N1CCNCC1)c1cccc(N)c1
InChIInChI=1S/C16H19N5O2/c1-12(22)21(15-4-2-3-14(18)9-15)11-13(10-17)16(23)20-7-5-19-6-8-20/h2-4,9,11,19H,5-8,18H2,1H3/b13-11-
InChIKeyCRMBNRMZUPKFAG-QBFSEMIESA-N
XLogP0.46
TPSA102.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819929
(Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819996
(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828550
(Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859029
(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858285
3-fluoroaniline;1-piperazin-1-ylethanone
CID 69484090
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
(Z)-3-(N-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843698
(Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820067
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-(N-methylanilino)prop-2-enenitrile
CID 108854878
(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819909
methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide?
The IUPAC name of N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide (CID 108819979) is N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide.
What is the SMILES notation for N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide?
The canonical SMILES for N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide is CC(=O)N(/C=C(/C#N)C(=O)N1CCNCC1)c1cccc(N)c1.
What is the InChIKey of N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide?
The InChIKey is CRMBNRMZUPKFAG-QBFSEMIESA-N. The full InChI is InChI=1S/C16H19N5O2/c1-12(22)21(15-4-2-3-14(18)9-15)11-13(10-17)16(23)20-7-5-19-6-8-20/h2-4,9,11,19H,5-8,18H2,1H3/b13-11-.
What are the key properties of N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide?
N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide has a molecular weight of 313.36 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide is sourced from PubChem (CID 108819979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).