N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride

C13H24ClN3O2 — CID 70253202

IUPACN-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride
SMILESC=CC(=O)[NH+]1CCN(CCCC(=O)NCC)CC1.[Cl-]
InChIInChI=1S/C13H23N3O2.ClH/c1-3-13(18)16-10-8-15(9-11-16)7-5-6-12(17)14-4-2;/h3H,1,4-11H2,2H3,(H,14,17);1H
InChIKeyJRXGMSQIRZHKHZ-UHFFFAOYSA-N
MW289.81 g/mol
LogP-4.18
Rot. Bonds6

About N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride

N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride (PubChem CID 70253202) has the molecular formula C13H24ClN3O2 and a molecular weight of 289.81 g/mol. Its IUPAC name is N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride.

Molecular Properties

Compound NameN-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride
PubChem CID70253202
Molecular FormulaC13H24ClN3O2
Molecular Weight289.81 g/mol
Exact Mass289.16
IUPAC NameN-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride
SMILESC=CC(=O)[NH+]1CCN(CCCC(=O)NCC)CC1.[Cl-]
InChIInChI=1S/C13H23N3O2.ClH/c1-3-13(18)16-10-8-15(9-11-16)7-5-6-12(17)14-4-2;/h3H,1,4-11H2,2H3,(H,14,17);1H
InChIKeyJRXGMSQIRZHKHZ-UHFFFAOYSA-N
XLogP-4.18
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 5-4.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride 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-ethyl-4-oxohex-5-enamide
CID 147279818
3-[4-(2-aminoethyl)piperazin-1-yl]-N-ethylpropanamide
CID 62325479
N-ethyl-2-(4-prop-2-enoylpiperazin-1-yl)acetamide;hydrochloride
CID 173287477
N,N'-diethylnonanediamide
CID 89048639
N-ethyl-3-(3-morpholin-4-ylpropylamino)propanamide
CID 55024787
N-ethyl-3-piperidin-1-ylpropanamide;oxalic acid
CID 122170238
N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide
CID 54494521
3-[(2S)-2-ethenylpyrrolidin-1-yl]-N-ethylpropanamide
CID 156885488
N-ethyl-3-(4-hydroxy-4-methylazepan-1-yl)propanamide
CID 107408256
N-[3-(4-ethylpiperazin-1-yl)propyl]pentanamide
CID 144835640
ethane;5-(4-methylpiperazin-1-yl)-N-propylpentanamide
CID 176967624
N-ethyl-5,5-dimethylhexanamide
CID 121264886

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride?
The IUPAC name of N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride (CID 70253202) is N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride.
What is the SMILES notation for N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride?
The canonical SMILES for N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride is C=CC(=O)[NH+]1CCN(CCCC(=O)NCC)CC1.[Cl-].
What is the InChIKey of N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride?
The InChIKey is JRXGMSQIRZHKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2.ClH/c1-3-13(18)16-10-8-15(9-11-16)7-5-6-12(17)14-4-2;/h3H,1,4-11H2,2H3,(H,14,17);1H.
What are the key properties of N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride?
N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride has a molecular weight of 289.81 g/mol, XLogP of -4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride is sourced from PubChem (CID 70253202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).