3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride

C11H20ClN3O2 — CID 18793287

IUPAC3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride
SMILESC=CC(=O)N1CC[N+](C)(CCC(N)=O)CC1.[Cl-]
InChIInChI=1S/C11H19N3O2.ClH/c1-3-11(16)13-5-8-14(2,9-6-13)7-4-10(12)15;/h3H,1,4-9H2,2H3,(H-,12,15);1H
InChIKeyUQCFKJXYLGOQIP-UHFFFAOYSA-N
MW261.75 g/mol
LogP-3.66
Rot. Bonds4

About 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride

3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride (PubChem CID 18793287) has the molecular formula C11H20ClN3O2 and a molecular weight of 261.75 g/mol. Its IUPAC name is 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride.

Molecular Properties

Compound Name3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride
PubChem CID18793287
Molecular FormulaC11H20ClN3O2
Molecular Weight261.75 g/mol
Exact Mass261.12
IUPAC Name3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride
SMILESC=CC(=O)N1CC[N+](C)(CCC(N)=O)CC1.[Cl-]
InChIInChI=1S/C11H19N3O2.ClH/c1-3-11(16)13-5-8-14(2,9-6-13)7-4-10(12)15;/h3H,1,4-9H2,2H3,(H-,12,15);1H
InChIKeyUQCFKJXYLGOQIP-UHFFFAOYSA-N
XLogP-3.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 5-3.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-(diethylamino)ethyl)-N-(3-(isopropylamino)-3-oxopropyl)-acrylamide
CID 139592629
N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide
CID 166407958
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
2-(1-Methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride
CID 18793256
2-(1-Methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide
CID 18793257
2-(1-Ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide chloride
CID 18793263
2-(1-Ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)acetamide
CID 18793264
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride?
The IUPAC name of 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride (CID 18793287) is 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride.
What is the SMILES notation for 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride?
The canonical SMILES for 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride is C=CC(=O)N1CC[N+](C)(CCC(N)=O)CC1.[Cl-].
What is the InChIKey of 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride?
The InChIKey is UQCFKJXYLGOQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2.ClH/c1-3-11(16)13-5-8-14(2,9-6-13)7-4-10(12)15;/h3H,1,4-9H2,2H3,(H-,12,15);1H.
What are the key properties of 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride?
3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride has a molecular weight of 261.75 g/mol, XLogP of -3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride is sourced from PubChem (CID 18793287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).