N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C21H25N4O3+ — CID 7303980

IUPACN-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1cccnc1)C(=O)N1CC[NH+](CCO)CC1)c1ccccc1
InChIInChI=1S/C21H24N4O3/c26-14-13-24-9-11-25(12-10-24)21(28)19(15-17-5-4-8-22-16-17)23-20(27)18-6-2-1-3-7-18/h1-8,15-16,26H,9-14H2,(H,23,27)/p+1/b19-15+
InChIKeyJECGMAFZILSICY-XDJHFCHBSA-O
MW381.46 g/mol
LogP-0.43
Rot. Bonds6

About N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 7303980) has the molecular formula C21H25N4O3+ and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
PubChem CID7303980
Molecular FormulaC21H25N4O3+
Molecular Weight381.46 g/mol
Exact Mass381.19
IUPAC NameN-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1cccnc1)C(=O)N1CC[NH+](CCO)CC1)c1ccccc1
InChIInChI=1S/C21H24N4O3/c26-14-13-24-9-11-25(12-10-24)21(28)19(15-17-5-4-8-22-16-17)23-20(27)18-6-2-1-3-7-18/h1-8,15-16,26H,9-14H2,(H,23,27)/p+1/b19-15+
InChIKeyJECGMAFZILSICY-XDJHFCHBSA-O
XLogP-0.43
TPSA86.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 818818
N-[3-(2-hydroxyethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 3102804
N-[(Z)-3-[4-[(Z)-2-benzamido-3-phenylprop-2-enoyl]piperazin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 92982413
N-(3-oxo-3-piperidin-1-yl-1-pyridin-4-ylprop-1-en-2-yl)benzamide
CID 1110718
4-methyl-N-[(Z)-3-morpholin-4-yl-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22301441
N-[(Z)-3-morpholin-4-yl-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 6531421
N-(3-oxo-1-pyridin-3-yl-3-pyrrolidin-1-ylprop-1-en-2-yl)furan-2-carboxamide
CID 2908322
2-fluoro-N-(3-morpholin-4-yl-3-oxo-1-pyridin-3-ylprop-1-en-2-yl)benzamide
CID 3258249
2-chloro-N-(3-morpholin-4-yl-3-oxo-1-pyridin-3-ylprop-1-en-2-yl)benzamide
CID 3850864
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100668
N-[3-(4-hydroxypiperidin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 155011696
3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 6046931

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 7303980) is N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(N/C(=C/c1cccnc1)C(=O)N1CC[NH+](CCO)CC1)c1ccccc1.
What is the InChIKey of N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The InChIKey is JECGMAFZILSICY-XDJHFCHBSA-O. The full InChI is InChI=1S/C21H24N4O3/c26-14-13-24-9-11-25(12-10-24)21(28)19(15-17-5-4-8-22-16-17)23-20(27)18-6-2-1-3-7-18/h1-8,15-16,26H,9-14H2,(H,23,27)/p+1/b19-15+.
What are the key properties of N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 381.46 g/mol, XLogP of -0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 7303980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).