N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide

C25H46N4O3 — CID 3942086

IUPACN-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCOC)CC(=O)Nc1cc(C(C)(C)C)nn1C
InChIInChI=1S/C25H46N4O3/c1-7-8-9-10-11-12-13-14-15-16-24(31)29(17-18-32-6)20-23(30)26-22-19-21(25(2,3)4)27-28(22)5/h19H,7-18,20H2,1-6H3,(H,26,30)
InChIKeyFBDBTGKQJMQLLK-UHFFFAOYSA-N
MW450.67 g/mol
LogP5.05
Rot. Bonds16

About N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide

N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide (PubChem CID 3942086) has the molecular formula C25H46N4O3 and a molecular weight of 450.67 g/mol. Its IUPAC name is N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide.

Molecular Properties

Compound NameN-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide
PubChem CID3942086
Molecular FormulaC25H46N4O3
Molecular Weight450.67 g/mol
Exact Mass450.36
IUPAC NameN-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCOC)CC(=O)Nc1cc(C(C)(C)C)nn1C
InChIInChI=1S/C25H46N4O3/c1-7-8-9-10-11-12-13-14-15-16-24(31)29(17-18-32-6)20-23(30)26-22-19-21(25(2,3)4)27-28(22)5/h19H,7-18,20H2,1-6H3,(H,26,30)
InChIKeyFBDBTGKQJMQLLK-UHFFFAOYSA-N
XLogP5.05
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide
CID 42740507
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide
CID 5136422
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42740576
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 42740597
2-[acetyl(butyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 42740478
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42740698
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42740697
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dichloroacetamide
CID 42740466
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide
CID 4253712
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide
CID 42740512
2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 42740680
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide
CID 42731921

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide?
The IUPAC name of N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide (CID 3942086) is N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide.
What is the SMILES notation for N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide?
The canonical SMILES for N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide is CCCCCCCCCCCC(=O)N(CCOC)CC(=O)Nc1cc(C(C)(C)C)nn1C.
What is the InChIKey of N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide?
The InChIKey is FBDBTGKQJMQLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O3/c1-7-8-9-10-11-12-13-14-15-16-24(31)29(17-18-32-6)20-23(30)26-22-19-21(25(2,3)4)27-28(22)5/h19H,7-18,20H2,1-6H3,(H,26,30).
What are the key properties of N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide?
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide has a molecular weight of 450.67 g/mol, XLogP of 5.05, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide is sourced from PubChem (CID 3942086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).