N-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide

C22H26N4O3 — CID 123333042

IUPACN-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide
SMILESCC(=O)C(N=O)C(=O)Nc1cnc2c(c1)CC(N(C)CCc1ccccc1)CC2
InChIInChI=1S/C22H26N4O3/c1-15(27)21(25-29)22(28)24-18-12-17-13-19(8-9-20(17)23-14-18)26(2)11-10-16-6-4-3-5-7-16/h3-7,12,14,19,21H,8-11,13H2,1-2H3,(H,24,28)
InChIKeyGDRIIULJMXGXPB-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.78
Rot. Bonds8

About N-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide

N-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide (PubChem CID 123333042) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide.

Molecular Properties

Compound NameN-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide
PubChem CID123333042
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide
SMILESCC(=O)C(N=O)C(=O)Nc1cnc2c(c1)CC(N(C)CCc1ccccc1)CC2
InChIInChI=1S/C22H26N4O3/c1-15(27)21(25-29)22(28)24-18-12-17-13-19(8-9-20(17)23-14-18)26(2)11-10-16-6-4-3-5-7-16/h3-7,12,14,19,21H,8-11,13H2,1-2H3,(H,24,28)
InChIKeyGDRIIULJMXGXPB-UHFFFAOYSA-N
XLogP2.78
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide?
The IUPAC name of N-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide (CID 123333042) is N-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide.
What is the SMILES notation for N-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide?
The canonical SMILES for N-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide is CC(=O)C(N=O)C(=O)Nc1cnc2c(c1)CC(N(C)CCc1ccccc1)CC2.
What is the InChIKey of N-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide?
The InChIKey is GDRIIULJMXGXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15(27)21(25-29)22(28)24-18-12-17-13-19(8-9-20(17)23-14-18)26(2)11-10-16-6-4-3-5-7-16/h3-7,12,14,19,21H,8-11,13H2,1-2H3,(H,24,28).
What are the key properties of N-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide?
N-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide has a molecular weight of 394.48 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]-2-nitroso-3-oxobutanamide is sourced from PubChem (CID 123333042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).