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

C21H38N4O2 — CID 42740507

IUPACN-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide
SMILESCCCCCCC(=O)N(CCCC)CC(=O)Nc1cc(C(C)(C)C)nn1C
InChIInChI=1S/C21H38N4O2/c1-7-9-11-12-13-20(27)25(14-10-8-2)16-19(26)22-18-15-17(21(3,4)5)23-24(18)6/h15H,7-14,16H2,1-6H3,(H,22,26)
InChIKeyOJQATSYBISDDCK-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.26
Rot. Bonds11

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

N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide (PubChem CID 42740507) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide.

Molecular Properties

Compound NameN-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide
PubChem CID42740507
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC NameN-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide
SMILESCCCCCCC(=O)N(CCCC)CC(=O)Nc1cc(C(C)(C)C)nn1C
InChIInChI=1S/C21H38N4O2/c1-7-9-11-12-13-20(27)25(14-10-8-2)16-19(26)22-18-15-17(21(3,4)5)23-24(18)6/h15H,7-14,16H2,1-6H3,(H,22,26)
InChIKeyOJQATSYBISDDCK-UHFFFAOYSA-N
XLogP4.26
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide
CID 3942086
2-[acetyl(butyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 42740478
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
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 42740482
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732317
N-butyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732351
N-butyl-3-cyclopentyl-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]propanamide
CID 42733223
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide
CID 4556483
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-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide
CID 42731921

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide?
The IUPAC name of N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide (CID 42740507) is N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide.
What is the SMILES notation for N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide?
The canonical SMILES for N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide is CCCCCCC(=O)N(CCCC)CC(=O)Nc1cc(C(C)(C)C)nn1C.
What is the InChIKey of N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide?
The InChIKey is OJQATSYBISDDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-7-9-11-12-13-20(27)25(14-10-8-2)16-19(26)22-18-15-17(21(3,4)5)23-24(18)6/h15H,7-14,16H2,1-6H3,(H,22,26).
What are the key properties of N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide?
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide has a molecular weight of 378.56 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide is sourced from PubChem (CID 42740507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).