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

C12H22ClN3O2 — CID 70256315

IUPACN-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride
SMILESC=CC(=O)[NH+]1CCN(CCCC(=O)NC)CC1.[Cl-]
InChIInChI=1S/C12H21N3O2.ClH/c1-3-12(17)15-9-7-14(8-10-15)6-4-5-11(16)13-2;/h3H,1,4-10H2,2H3,(H,13,16);1H
InChIKeyHCOGZPKUQXZTEP-UHFFFAOYSA-N
MW275.78 g/mol
LogP-4.57
Rot. Bonds5

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

N-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride (PubChem CID 70256315) has the molecular formula C12H22ClN3O2 and a molecular weight of 275.78 g/mol. Its IUPAC name is N-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride.

Molecular Properties

Compound NameN-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride
PubChem CID70256315
Molecular FormulaC12H22ClN3O2
Molecular Weight275.78 g/mol
Exact Mass275.14
IUPAC NameN-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride
SMILESC=CC(=O)[NH+]1CCN(CCCC(=O)NC)CC1.[Cl-]
InChIInChI=1S/C12H21N3O2.ClH/c1-3-12(17)15-9-7-14(8-10-15)6-4-5-11(16)13-2;/h3H,1,4-10H2,2H3,(H,13,16);1H
InChIKeyHCOGZPKUQXZTEP-UHFFFAOYSA-N
XLogP-4.57
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 5-4.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Methyl-1-(prop-2-enoyl)piperidine-4-carboxamide
CID 23034625
1-(2,5-Dimethylpiperazin-1-yl)prop-2-en-1-one
CID 64979937
3-(1-Ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride
CID 18793247
3-(1-Ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide
CID 18793248
4-(1-Methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride
CID 18793250
4-(1-Methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide
CID 18793251
4-(1-Ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide chloride
CID 18793267
4-(1-Ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide
CID 18793268
3-(1-Methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride
CID 18793287
3-(1-Methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide
CID 18793288
N-[2-[butyl(propyl)amino]ethyl]prop-2-enamide
CID 19756688
N-(2-(Piperidin-1-yl)ethyl)acrylamide
CID 20336859

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride?
The IUPAC name of N-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride (CID 70256315) is N-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride.
What is the SMILES notation for N-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride?
The canonical SMILES for N-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride is C=CC(=O)[NH+]1CCN(CCCC(=O)NC)CC1.[Cl-].
What is the InChIKey of N-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride?
The InChIKey is HCOGZPKUQXZTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2.ClH/c1-3-12(17)15-9-7-14(8-10-15)6-4-5-11(16)13-2;/h3H,1,4-10H2,2H3,(H,13,16);1H.
What are the key properties of N-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride?
N-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride has a molecular weight of 275.78 g/mol, XLogP of -4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-prop-2-enoylpiperazin-4-ium-1-yl)butanamide chloride is sourced from PubChem (CID 70256315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).