N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide

C22H25N3O3 — CID 74248985

IUPACN-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccccc1CN(CC1CCCO1)C(=O)Cn1[nH]c2ccccc2c1=O
InChIInChI=1S/C22H25N3O3/c1-16-7-2-3-8-17(16)13-24(14-18-9-6-12-28-18)21(26)15-25-22(27)19-10-4-5-11-20(19)23-25/h2-5,7-8,10-11,18,23H,6,9,12-15H2,1H3
InChIKeyXBASFJOQGSEJIE-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.85
Rot. Bonds6

About N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide

N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 74248985) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID74248985
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccccc1CN(CC1CCCO1)C(=O)Cn1[nH]c2ccccc2c1=O
InChIInChI=1S/C22H25N3O3/c1-16-7-2-3-8-17(16)13-24(14-18-9-6-12-28-18)21(26)15-25-22(27)19-10-4-5-11-20(19)23-25/h2-5,7-8,10-11,18,23H,6,9,12-15H2,1H3
InChIKeyXBASFJOQGSEJIE-UHFFFAOYSA-N
XLogP2.85
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methylphenyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 131897549
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 55968642
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 74246165
2-methoxy-6-methyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 131930751
N-benzyl-2-(1-oxoisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 72851148
N-ethyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51091584
1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
CID 126441875
N-[(3-methylphenyl)methyl]-2-(2-oxo-3H-benzimidazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 97273224
N-[(2-methylphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 99948704
N-[2-[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-2-oxoethyl]-2-methylbenzamide
CID 78798898
N-[[4-(dimethylamino)phenyl]methyl]-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35526794
N-[[4-(dimethylamino)phenyl]methyl]-2-naphthalen-1-yl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 35526797

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 74248985) is N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide is Cc1ccccc1CN(CC1CCCO1)C(=O)Cn1[nH]c2ccccc2c1=O.
What is the InChIKey of N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is XBASFJOQGSEJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-16-7-2-3-8-17(16)13-24(14-18-9-6-12-28-18)21(26)15-25-22(27)19-10-4-5-11-20(19)23-25/h2-5,7-8,10-11,18,23H,6,9,12-15H2,1H3.
What are the key properties of N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 379.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 74248985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).