benzene;methanol;2-methyl-N-propylbutanamide;yttrium

C22H36NO3Y- — CID 157158841

IUPACbenzene;methanol;2-methyl-N-propylbutanamide;yttrium
SMILESCC[CH-]NC(=O)C(C)CC.CO.CO.[Y].c1ccccc1.c1ccccc1
InChIInChI=1S/C8H16NO.2C6H6.2CH4O.Y/c1-4-6-9-8(10)7(3)5-2;2*1-2-4-6-5-3-1;2*1-2;/h6-7H,4-5H2,1-3H3,(H,9,10);2*1-6H;2*2H,1H3;/q-1;;;;;
InChIKeyNTGUMCWBTWCVLG-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.31
Rot. Bonds4

About benzene;methanol;2-methyl-N-propylbutanamide;yttrium

benzene;methanol;2-methyl-N-propylbutanamide;yttrium (PubChem CID 157158841) has the molecular formula C22H36NO3Y- and a molecular weight of 451.44 g/mol. Its IUPAC name is benzene;methanol;2-methyl-N-propylbutanamide;yttrium.

Molecular Properties

Compound Namebenzene;methanol;2-methyl-N-propylbutanamide;yttrium
PubChem CID157158841
Molecular FormulaC22H36NO3Y-
Molecular Weight451.44 g/mol
Exact Mass451.18
IUPAC Namebenzene;methanol;2-methyl-N-propylbutanamide;yttrium
SMILESCC[CH-]NC(=O)C(C)CC.CO.CO.[Y].c1ccccc1.c1ccccc1
InChIInChI=1S/C8H16NO.2C6H6.2CH4O.Y/c1-4-6-9-8(10)7(3)5-2;2*1-2-4-6-5-3-1;2*1-2;/h6-7H,4-5H2,1-3H3,(H,9,10);2*1-6H;2*2H,1H3;/q-1;;;;;
InChIKeyNTGUMCWBTWCVLG-UHFFFAOYSA-N
XLogP4.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzene;methanol;2-methyl-N-propylbutanamide;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[diphenyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl]-2-methylbutanamide
CID 20652817
benzene;methanol;N-(3-oxobutan-2-yl)propanamide
CID 90765052
[(E)-5-cyclopentylpent-4-enyl]benzene;(Z)-N-ethylhept-5-enamide;methane;methanol
CID 142437798
benzene;N-(2-hydroxyethyl)cyclopropanecarboxamide
CID 143418181
benzene;ethane;N-ethyl-2,3,3-trimethylbutanamide
CID 143855700
benzene;(3Z)-3-ethenyl-N-ethylhexa-3,5-dienamide
CID 144955417
[(E)-5-cyclopentylpent-4-enyl]benzene;(Z)-N-ethylhept-5-enamide;methanol
CID 145386548
benzene;butane;N,N-diethylethanamine;3,3-diethylpentane;3-ethyl-N-[2-[(3-ethylpentanoylamino)methyl]butyl]pentanamide;3-ethylpentane;propane
CID 157724413
benzene;methane;methanol;N-(3-oxobutan-2-yl)propanamide
CID 157800513
benzene;butan-2-one;N-ethyl-3-oxobutanamide;methane;propane
CID 158384532
benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane
CID 159259041
benzene;ethane;N-ethylpropanamide;methane;N-methylethanamine;propane
CID 159374251

Frequently Asked Questions

What is the IUPAC name of benzene;methanol;2-methyl-N-propylbutanamide;yttrium?
The IUPAC name of benzene;methanol;2-methyl-N-propylbutanamide;yttrium (CID 157158841) is benzene;methanol;2-methyl-N-propylbutanamide;yttrium.
What is the SMILES notation for benzene;methanol;2-methyl-N-propylbutanamide;yttrium?
The canonical SMILES for benzene;methanol;2-methyl-N-propylbutanamide;yttrium is CC[CH-]NC(=O)C(C)CC.CO.CO.[Y].c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;methanol;2-methyl-N-propylbutanamide;yttrium?
The InChIKey is NTGUMCWBTWCVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO.2C6H6.2CH4O.Y/c1-4-6-9-8(10)7(3)5-2;2*1-2-4-6-5-3-1;2*1-2;/h6-7H,4-5H2,1-3H3,(H,9,10);2*1-6H;2*2H,1H3;/q-1;;;;;.
What are the key properties of benzene;methanol;2-methyl-N-propylbutanamide;yttrium?
benzene;methanol;2-methyl-N-propylbutanamide;yttrium has a molecular weight of 451.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methanol;2-methyl-N-propylbutanamide;yttrium is sourced from PubChem (CID 157158841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).