N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride

C17H29ClN4O2 — CID 110176745

IUPACN,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride
SMILESCCN(CC)C(=O)N1CC[NH+](CCCOc2ccccn2)CC1.[Cl-]
InChIInChI=1S/C17H28N4O2.ClH/c1-3-20(4-2)17(22)21-13-11-19(12-14-21)10-7-15-23-16-8-5-6-9-18-16;/h5-6,8-9H,3-4,7,10-15H2,1-2H3;1H
InChIKeyXBQPAWXYYBNWTI-UHFFFAOYSA-N
MW356.90 g/mol
LogP-2.48
Rot. Bonds7

About N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride

N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride (PubChem CID 110176745) has the molecular formula C17H29ClN4O2 and a molecular weight of 356.90 g/mol. Its IUPAC name is N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride.

Molecular Properties

Compound NameN,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride
PubChem CID110176745
Molecular FormulaC17H29ClN4O2
Molecular Weight356.90 g/mol
Exact Mass356.20
IUPAC NameN,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride
SMILESCCN(CC)C(=O)N1CC[NH+](CCCOc2ccccn2)CC1.[Cl-]
InChIInChI=1S/C17H28N4O2.ClH/c1-3-20(4-2)17(22)21-13-11-19(12-14-21)10-7-15-23-16-8-5-6-9-18-16;/h5-6,8-9H,3-4,7,10-15H2,1-2H3;1H
InChIKeyXBQPAWXYYBNWTI-UHFFFAOYSA-N
XLogP-2.48
TPSA50.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 5-2.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride?
The IUPAC name of N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride (CID 110176745) is N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride.
What is the SMILES notation for N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride?
The canonical SMILES for N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride is CCN(CC)C(=O)N1CC[NH+](CCCOc2ccccn2)CC1.[Cl-].
What is the InChIKey of N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride?
The InChIKey is XBQPAWXYYBNWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.ClH/c1-3-20(4-2)17(22)21-13-11-19(12-14-21)10-7-15-23-16-8-5-6-9-18-16;/h5-6,8-9H,3-4,7,10-15H2,1-2H3;1H.
What are the key properties of N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride?
N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride has a molecular weight of 356.90 g/mol, XLogP of -2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(3-pyridin-2-yloxypropyl)piperazin-4-ium-1-carboxamide chloride is sourced from PubChem (CID 110176745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).