N-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid

C23H34N4O5 — CID 2831808

IUPACN-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid
SMILESCN(C)c1cc(NC(=O)CNC(C)(C)CC(C)(C)C)c2ccccc2n1.O=C(O)C(=O)O
InChIInChI=1S/C21H32N4O.C2H2O4/c1-20(2,3)14-21(4,5)22-13-19(26)24-17-12-18(25(6)7)23-16-11-9-8-10-15(16)17;3-1(4)2(5)6/h8-12,22H,13-14H2,1-7H3,(H,23,24,26);(H,3,4)(H,5,6)
InChIKeyBCDXYXGYCNRHGZ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.20
Rot. Bonds6

About N-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid

N-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid (PubChem CID 2831808) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid
PubChem CID2831808
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC NameN-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid
SMILESCN(C)c1cc(NC(=O)CNC(C)(C)CC(C)(C)C)c2ccccc2n1.O=C(O)C(=O)O
InChIInChI=1S/C21H32N4O.C2H2O4/c1-20(2,3)14-21(4,5)22-13-19(26)24-17-12-18(25(6)7)23-16-11-9-8-10-15(16)17;3-1(4)2(5)6/h8-12,22H,13-14H2,1-7H3,(H,23,24,26);(H,3,4)(H,5,6)
InChIKeyBCDXYXGYCNRHGZ-UHFFFAOYSA-N
XLogP3.20
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid?
The IUPAC name of N-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid (CID 2831808) is N-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid.
What is the SMILES notation for N-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid?
The canonical SMILES for N-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid is CN(C)c1cc(NC(=O)CNC(C)(C)CC(C)(C)C)c2ccccc2n1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid?
The InChIKey is BCDXYXGYCNRHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.C2H2O4/c1-20(2,3)14-21(4,5)22-13-19(26)24-17-12-18(25(6)7)23-16-11-9-8-10-15(16)17;3-1(4)2(5)6/h8-12,22H,13-14H2,1-7H3,(H,23,24,26);(H,3,4)(H,5,6).
What are the key properties of N-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid?
N-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid has a molecular weight of 446.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)quinolin-4-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide;oxalic acid is sourced from PubChem (CID 2831808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).