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

C11H20N3O2+ — CID 54501024

IUPAC3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide
SMILESC=CC(=O)[N+]1(CCC(N)=O)CCN(C)CC1
InChIInChI=1S/C11H19N3O2/c1-3-11(16)14(7-4-10(12)15)8-5-13(2)6-9-14/h3H,1,4-9H2,2H3,(H-,12,15)/p+1
InChIKeyYCKUIYCZAQNEAQ-UHFFFAOYSA-O
MW226.30 g/mol
LogP-0.66
Rot. Bonds4

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

3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide (PubChem CID 54501024) has the molecular formula C11H20N3O2+ and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide
PubChem CID54501024
Molecular FormulaC11H20N3O2+
Molecular Weight226.30 g/mol
Exact Mass226.16
IUPAC Name3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide
SMILESC=CC(=O)[N+]1(CCC(N)=O)CCN(C)CC1
InChIInChI=1S/C11H19N3O2/c1-3-11(16)14(7-4-10(12)15)8-5-13(2)6-9-14/h3H,1,4-9H2,2H3,(H-,12,15)/p+1
InChIKeyYCKUIYCZAQNEAQ-UHFFFAOYSA-O
XLogP-0.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of 3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide (CID 54501024) is 3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for 3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for 3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide is C=CC(=O)[N+]1(CCC(N)=O)CCN(C)CC1.
What is the InChIKey of 3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is YCKUIYCZAQNEAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19N3O2/c1-3-11(16)14(7-4-10(12)15)8-5-13(2)6-9-14/h3H,1,4-9H2,2H3,(H-,12,15)/p+1.
What are the key properties of 3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide?
3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 226.30 g/mol, XLogP of -0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1-prop-2-enoylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 54501024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).