(4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one

C22H29N3O2 — CID 124824015

IUPAC(4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one
SMILESCCCCN(C)C[C@@H]1C(=O)N(Cc2ccccc2)N[C@@H]1c1ccccc1O
InChIInChI=1S/C22H29N3O2/c1-3-4-14-24(2)16-19-21(18-12-8-9-13-20(18)26)23-25(22(19)27)15-17-10-6-5-7-11-17/h5-13,19,21,23,26H,3-4,14-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyNBKOOOMGVDBCEM-PZJWPPBQSA-N
MW367.49 g/mol
LogP3.33
Rot. Bonds8

About (4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one

(4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one (PubChem CID 124824015) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one.

Molecular Properties

Compound Name(4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one
PubChem CID124824015
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one
SMILESCCCCN(C)C[C@@H]1C(=O)N(Cc2ccccc2)N[C@@H]1c1ccccc1O
InChIInChI=1S/C22H29N3O2/c1-3-4-14-24(2)16-19-21(18-12-8-9-13-20(18)26)23-25(22(19)27)15-17-10-6-5-7-11-17/h5-13,19,21,23,26H,3-4,14-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyNBKOOOMGVDBCEM-PZJWPPBQSA-N
XLogP3.33
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one
CID 51059490
(3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6594802
1-benzyl-4-butylpyrazolidine-3,5-dione
CID 21492858
(1R,3S,3aR,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7127424
N-(2,3-dihydro-1H-indol-3-ylmethyl)-N-methylpentan-1-amine
CID 80567043
1-(4-benzylpiperazin-1-yl)-3-[butyl(methyl)amino]propan-1-one
CID 109026864
1-benzyl-3-butyl-3H-indol-2-one
CID 134908411
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-methyloctan-1-amine
CID 23382324
2-ethyl-5-(2-hydroxyphenyl)pyrazolidin-3-one
CID 105458849
N-methyl-N-[[(1S,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]methyl]butan-1-amine
CID 125481673
1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one
CID 158321054
3-[[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]methyl]benzamide
CID 87014882

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one?
The IUPAC name of (4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one (CID 124824015) is (4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one.
What is the SMILES notation for (4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one?
The canonical SMILES for (4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one is CCCCN(C)C[C@@H]1C(=O)N(Cc2ccccc2)N[C@@H]1c1ccccc1O.
What is the InChIKey of (4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one?
The InChIKey is NBKOOOMGVDBCEM-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-3-4-14-24(2)16-19-21(18-12-8-9-13-20(18)26)23-25(22(19)27)15-17-10-6-5-7-11-17/h5-13,19,21,23,26H,3-4,14-16H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of (4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one?
(4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one has a molecular weight of 367.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-benzyl-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)pyrazolidin-3-one is sourced from PubChem (CID 124824015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).