N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid

C22H34N4O12 — CID 24842249

IUPACN,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid
SMILESCCN(CC)CCCN1CCN(c2ccccn2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C16H28N4.3C2H2O4/c1-3-18(4-2)10-7-11-19-12-14-20(15-13-19)16-8-5-6-9-17-16;3*3-1(4)2(5)6/h5-6,8-9H,3-4,7,10-15H2,1-2H3;3*(H,3,4)(H,5,6)
InChIKeyBILXATIHLNWXCS-UHFFFAOYSA-N
MW546.53 g/mol
LogP-0.60
Rot. Bonds7

About N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid

N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid (PubChem CID 24842249) has the molecular formula C22H34N4O12 and a molecular weight of 546.53 g/mol. Its IUPAC name is N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid
PubChem CID24842249
Molecular FormulaC22H34N4O12
Molecular Weight546.53 g/mol
Exact Mass546.22
IUPAC NameN,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid
SMILESCCN(CC)CCCN1CCN(c2ccccn2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C16H28N4.3C2H2O4/c1-3-18(4-2)10-7-11-19-12-14-20(15-13-19)16-8-5-6-9-17-16;3*3-1(4)2(5)6/h5-6,8-9H,3-4,7,10-15H2,1-2H3;3*(H,3,4)(H,5,6)
InChIKeyBILXATIHLNWXCS-UHFFFAOYSA-N
XLogP-0.60
TPSA246.41 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 5-0.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid?
The IUPAC name of N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid (CID 24842249) is N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid.
What is the SMILES notation for N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid?
The canonical SMILES for N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid is CCN(CC)CCCN1CCN(c2ccccn2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid?
The InChIKey is BILXATIHLNWXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.3C2H2O4/c1-3-18(4-2)10-7-11-19-12-14-20(15-13-19)16-8-5-6-9-17-16;3*3-1(4)2(5)6/h5-6,8-9H,3-4,7,10-15H2,1-2H3;3*(H,3,4)(H,5,6).
What are the key properties of N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid?
N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid has a molecular weight of 546.53 g/mol, XLogP of -0.60, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine;oxalic acid is sourced from PubChem (CID 24842249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).