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

C18H21N5O3 — CID 108840986

IUPACN-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/C=C(/C#N)C(=O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C18H21N5O3/c1-13(24)21-17-5-3-16(4-6-17)20-12-15(11-19)18(26)23-9-7-22(8-10-23)14(2)25/h3-6,12,20H,7-10H2,1-2H3,(H,21,24)/b15-12-
InChIKeyYUHAAIHDCLBRPU-QINSGFPZSA-N
MW355.40 g/mol
LogP1.16
Rot. Bonds4

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

N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide (PubChem CID 108840986) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
PubChem CID108840986
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/C=C(/C#N)C(=O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C18H21N5O3/c1-13(24)21-17-5-3-16(4-6-17)20-12-15(11-19)18(26)23-9-7-22(8-10-23)14(2)25/h3-6,12,20H,7-10H2,1-2H3,(H,21,24)/b15-12-
InChIKeyYUHAAIHDCLBRPU-QINSGFPZSA-N
XLogP1.16
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
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

N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108840987
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-methoxyanilino)prop-2-enenitrile
CID 108841012
2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108841138
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(3-methylanilino)prop-2-enenitrile
CID 108841093
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2,6-dimethylanilino)prop-2-enenitrile
CID 108841271
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile
CID 108841052
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
CID 108841172
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile
CID 108841219

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide (CID 108840986) is N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide is CC(=O)Nc1ccc(N/C=C(/C#N)C(=O)N2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide?
The InChIKey is YUHAAIHDCLBRPU-QINSGFPZSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-13(24)21-17-5-3-16(4-6-17)20-12-15(11-19)18(26)23-9-7-22(8-10-23)14(2)25/h3-6,12,20H,7-10H2,1-2H3,(H,21,24)/b15-12-.
What are the key properties of N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide?
N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide has a molecular weight of 355.40 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide is sourced from PubChem (CID 108840986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).