4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium

C15H28N3+ — CID 91807105

IUPAC4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium
SMILESCC(C)[N+]1(C)CCN(CCC2=CC=NCC2)CC1
InChIInChI=1S/C15H28N3/c1-14(2)18(3)12-10-17(11-13-18)9-6-15-4-7-16-8-5-15/h4,7,14H,5-6,8-13H2,1-3H3/q+1
InChIKeyNCCPADMAIQRNHT-UHFFFAOYSA-N
MW250.41 g/mol
LogP1.95
Rot. Bonds4

About 4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium

4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium (PubChem CID 91807105) has the molecular formula C15H28N3+ and a molecular weight of 250.41 g/mol. Its IUPAC name is 4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium.

Molecular Properties

Compound Name4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium
PubChem CID91807105
Molecular FormulaC15H28N3+
Molecular Weight250.41 g/mol
Exact Mass250.23
IUPAC Name4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium
SMILESCC(C)[N+]1(C)CCN(CCC2=CC=NCC2)CC1
InChIInChI=1S/C15H28N3/c1-14(2)18(3)12-10-17(11-13-18)9-6-15-4-7-16-8-5-15/h4,7,14H,5-6,8-13H2,1-3H3/q+1
InChIKeyNCCPADMAIQRNHT-UHFFFAOYSA-N
XLogP1.95
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Piperidin-1-yl-2,3-dihydropyridine
CID 23356626
1-(5-Methyl-2,3-dihydropyridin-2-yl)-4-propan-2-ylpiperazine
CID 70843752
1-[1-(2,3-Dihydropyridin-4-yl)propyl]piperazine
CID 123300753
4-ethylidene-1-methylpiperidine;N-methylbut-3-en-1-imine
CID 143059291
5-[(4-Methylpiperazin-1-yl)methyl]-2-azabicyclo[4.1.0]hepta-2,4-diene
CID 143240494
(Z)-N,4-dimethyl-2-(4-propan-2-ylpiperazin-1-yl)hept-4-en-3-imine
CID 144144902
6-Methyl-4,5,7,7a-tetrahydropyrrolo[2,3-c]pyridine
CID 145301479
1-[(2-Methyl-2,3-dihydropyridin-4-yl)methyl]piperazine
CID 164086792
4-Tert-butyl-2-(2,3-dihydropyridin-2-yl)-1-ethylpiperazine
CID 167027583
4-(2,3-Dihydropyridin-3-yl)-1,2,2-trimethylpiperazine
CID 169847271
1-(2,3-Dihydropyridin-3-yl)-4-methylpiperazine
CID 173103431
1-cyclopentyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide
CID 170733205

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium?
The IUPAC name of 4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium (CID 91807105) is 4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium.
What is the SMILES notation for 4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium?
The canonical SMILES for 4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium is CC(C)[N+]1(C)CCN(CCC2=CC=NCC2)CC1.
What is the InChIKey of 4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium?
The InChIKey is NCCPADMAIQRNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N3/c1-14(2)18(3)12-10-17(11-13-18)9-6-15-4-7-16-8-5-15/h4,7,14H,5-6,8-13H2,1-3H3/q+1.
What are the key properties of 4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium?
4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium has a molecular weight of 250.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydropyridin-4-yl)ethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium is sourced from PubChem (CID 91807105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).