N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide

C12H23N2O+ — CID 129181056

IUPACN-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide
SMILESC=CC(=O)NCCC[N+]1(C)CCCCC1
InChIInChI=1S/C12H22N2O/c1-3-12(15)13-8-7-11-14(2)9-5-4-6-10-14/h3H,1,4-11H2,2H3/p+1
InChIKeyXKTXTDLIZYPDFQ-UHFFFAOYSA-O
MW211.33 g/mol
LogP1.31
Rot. Bonds5

About N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide

N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide (PubChem CID 129181056) has the molecular formula C12H23N2O+ and a molecular weight of 211.33 g/mol. Its IUPAC name is N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide
PubChem CID129181056
Molecular FormulaC12H23N2O+
Molecular Weight211.33 g/mol
Exact Mass211.18
IUPAC NameN-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide
SMILESC=CC(=O)NCCC[N+]1(C)CCCCC1
InChIInChI=1S/C12H22N2O/c1-3-12(15)13-8-7-11-14(2)9-5-4-6-10-14/h3H,1,4-11H2,2H3/p+1
InChIKeyXKTXTDLIZYPDFQ-UHFFFAOYSA-O
XLogP1.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide?
The IUPAC name of N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide (CID 129181056) is N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide?
The canonical SMILES for N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide is C=CC(=O)NCCC[N+]1(C)CCCCC1.
What is the InChIKey of N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide?
The InChIKey is XKTXTDLIZYPDFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O/c1-3-12(15)13-8-7-11-14(2)9-5-4-6-10-14/h3H,1,4-11H2,2H3/p+1.
What are the key properties of N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide?
N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide has a molecular weight of 211.33 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 129181056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).