4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride

C17H28Cl2N4O2 — CID 110176443

IUPAC4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride
SMILESCCN(CC)C(=O)N1CC[NH+](CCCOc2cccc(Cl)n2)CC1.[Cl-]
InChIInChI=1S/C17H27ClN4O2.ClH/c1-3-21(4-2)17(23)22-12-10-20(11-13-22)9-6-14-24-16-8-5-7-15(18)19-16;/h5,7-8H,3-4,6,9-14H2,1-2H3;1H
InChIKeyYGTYUCIXAHKZTM-UHFFFAOYSA-N
MW391.34 g/mol
LogP-1.83
Rot. Bonds7

About 4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride

4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride (PubChem CID 110176443) has the molecular formula C17H28Cl2N4O2 and a molecular weight of 391.34 g/mol. Its IUPAC name is 4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride.

Molecular Properties

Compound Name4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride
PubChem CID110176443
Molecular FormulaC17H28Cl2N4O2
Molecular Weight391.34 g/mol
Exact Mass390.16
IUPAC Name4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride
SMILESCCN(CC)C(=O)N1CC[NH+](CCCOc2cccc(Cl)n2)CC1.[Cl-]
InChIInChI=1S/C17H27ClN4O2.ClH/c1-3-21(4-2)17(23)22-12-10-20(11-13-22)9-6-14-24-16-8-5-7-15(18)19-16;/h5,7-8H,3-4,6,9-14H2,1-2H3;1H
InChIKeyYGTYUCIXAHKZTM-UHFFFAOYSA-N
XLogP-1.83
TPSA50.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride
CID 110176745
2-[(6-chloro-2-pyridinyl)oxy]ethanamine
CID 89179047
3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate
CID 99800461
2-chloro-6-[2-(2-methoxyethoxy)ethoxy]pyridine
CID 104561399
2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride
CID 110186983
4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
CID 4228452
4-(6-chloro-2-pyridinyl)piperazin-4-ium-1-carboxamide chloride
CID 110177271
N,N-diethyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 113237086
1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride
CID 110185953
4-[(6-chloro-2-pyridinyl)oxy]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 155553594
2-chloro-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyridine
CID 112587541
2-chloro-6-[2-(3-methoxypropoxy)ethoxy]pyridine
CID 103177517

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride?
The IUPAC name of 4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride (CID 110176443) is 4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride.
What is the SMILES notation for 4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride?
The canonical SMILES for 4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride is CCN(CC)C(=O)N1CC[NH+](CCCOc2cccc(Cl)n2)CC1.[Cl-].
What is the InChIKey of 4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride?
The InChIKey is YGTYUCIXAHKZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2.ClH/c1-3-21(4-2)17(23)22-12-10-20(11-13-22)9-6-14-24-16-8-5-7-15(18)19-16;/h5,7-8H,3-4,6,9-14H2,1-2H3;1H.
What are the key properties of 4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride?
4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride has a molecular weight of 391.34 g/mol, XLogP of -1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-chloro-2-pyridinyl)oxy]propyl]-N,N-diethylpiperazin-4-ium-1-carboxamide chloride is sourced from PubChem (CID 110176443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).