N-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride

C25H34Cl2N2O5 — CID 87673764

IUPACN-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride
SMILESCCN(CC)CCN(CCO)C(=O)CCOCCc1cccc2ccccc12.O=C(Cl)C(=O)Cl
InChIInChI=1S/C23H34N2O3.C2Cl2O2/c1-3-24(4-2)14-15-25(16-17-26)23(27)13-19-28-18-12-21-10-7-9-20-8-5-6-11-22(20)21;3-1(5)2(4)6/h5-11,26H,3-4,12-19H2,1-2H3;
InChIKeyYCAUXWGSAMBTEB-UHFFFAOYSA-N
MW513.46 g/mol
LogP3.47
Rot. Bonds14

About N-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride

N-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride (PubChem CID 87673764) has the molecular formula C25H34Cl2N2O5 and a molecular weight of 513.46 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride
PubChem CID87673764
Molecular FormulaC25H34Cl2N2O5
Molecular Weight513.46 g/mol
Exact Mass512.18
IUPAC NameN-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride
SMILESCCN(CC)CCN(CCO)C(=O)CCOCCc1cccc2ccccc12.O=C(Cl)C(=O)Cl
InChIInChI=1S/C23H34N2O3.C2Cl2O2/c1-3-24(4-2)14-15-25(16-17-26)23(27)13-19-28-18-12-21-10-7-9-20-8-5-6-11-22(20)21;3-1(5)2(4)6/h5-11,26H,3-4,12-19H2,1-2H3;
InChIKeyYCAUXWGSAMBTEB-UHFFFAOYSA-N
XLogP3.47
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride (CID 87673764) is N-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride is CCN(CC)CCN(CCO)C(=O)CCOCCc1cccc2ccccc12.O=C(Cl)C(=O)Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride?
The InChIKey is YCAUXWGSAMBTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3.C2Cl2O2/c1-3-24(4-2)14-15-25(16-17-26)23(27)13-19-28-18-12-21-10-7-9-20-8-5-6-11-22(20)21;3-1(5)2(4)6/h5-11,26H,3-4,12-19H2,1-2H3;.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride?
N-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride has a molecular weight of 513.46 g/mol, XLogP of 3.47, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(2-hydroxyethyl)-3-(2-naphthalen-1-ylethoxy)propanamide;oxalyl dichloride is sourced from PubChem (CID 87673764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).