2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide

C32H47N3O3 — CID 59943373

IUPAC2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide
SMILESCCCCCCCCCCCCC(OCC1(C)CN(c2ccccc2)NC1=O)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C32H47N3O3/c1-4-5-6-7-8-9-10-11-12-16-22-29(30(36)33-27-19-17-18-26(2)23-27)38-25-32(3)24-35(34-31(32)37)28-20-14-13-15-21-28/h13-15,17-21,23,29H,4-12,16,22,24-25H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyMUTDRQDQQNORJX-UHFFFAOYSA-N
MW521.75 g/mol
LogP7.19
Rot. Bonds17

About 2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide

2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide (PubChem CID 59943373) has the molecular formula C32H47N3O3 and a molecular weight of 521.75 g/mol. Its IUPAC name is 2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide.

Molecular Properties

Compound Name2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide
PubChem CID59943373
Molecular FormulaC32H47N3O3
Molecular Weight521.75 g/mol
Exact Mass521.36
IUPAC Name2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide
SMILESCCCCCCCCCCCCC(OCC1(C)CN(c2ccccc2)NC1=O)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C32H47N3O3/c1-4-5-6-7-8-9-10-11-12-16-22-29(30(36)33-27-19-17-18-26(2)23-27)38-25-32(3)24-35(34-31(32)37)28-20-14-13-15-21-28/h13-15,17-21,23,29H,4-12,16,22,24-25H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyMUTDRQDQQNORJX-UHFFFAOYSA-N
XLogP7.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.75
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide?
The IUPAC name of 2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide (CID 59943373) is 2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide.
What is the SMILES notation for 2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide?
The canonical SMILES for 2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide is CCCCCCCCCCCCC(OCC1(C)CN(c2ccccc2)NC1=O)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide?
The InChIKey is MUTDRQDQQNORJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O3/c1-4-5-6-7-8-9-10-11-12-16-22-29(30(36)33-27-19-17-18-26(2)23-27)38-25-32(3)24-35(34-31(32)37)28-20-14-13-15-21-28/h13-15,17-21,23,29H,4-12,16,22,24-25H2,1-3H3,(H,33,36)(H,34,37).
What are the key properties of 2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide?
2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide has a molecular weight of 521.75 g/mol, XLogP of 7.19, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methoxy]-N-(3-methylphenyl)tetradecanamide is sourced from PubChem (CID 59943373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).