N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide

C16H22N2O3 — CID 108943614

IUPACN'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide
SMILESCc1cccc(CNC(=O)CC(=O)NCC2CCCO2)c1
InChIInChI=1S/C16H22N2O3/c1-12-4-2-5-13(8-12)10-17-15(19)9-16(20)18-11-14-6-3-7-21-14/h2,4-5,8,14H,3,6-7,9-11H2,1H3,(H,17,19)(H,18,20)
InChIKeyZUAMMMBTRGUNPG-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.30
Rot. Bonds6

About N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide

N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide (PubChem CID 108943614) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide
PubChem CID108943614
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC NameN'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide
SMILESCc1cccc(CNC(=O)CC(=O)NCC2CCCO2)c1
InChIInChI=1S/C16H22N2O3/c1-12-4-2-5-13(8-12)10-17-15(19)9-16(20)18-11-14-6-3-7-21-14/h2,4-5,8,14H,3,6-7,9-11H2,1H3,(H,17,19)(H,18,20)
InChIKeyZUAMMMBTRGUNPG-UHFFFAOYSA-N
XLogP1.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994238
3-(3-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 110755294
2-N-[(3-methylphenyl)methyl]-6-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096140
3-N-[(3-methylphenyl)methyl]-5-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109103890
2-(3-methylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54810604
2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 56922703
N-[(3-methylphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 74632236
2-(7-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 110849461
2-(3-methylphenyl)-N-[4-(oxolan-2-ylmethylamino)phenyl]acetamide
CID 112981217
3-[[(2-aminoacetyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119305123
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108943652
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1307765

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide?
The IUPAC name of N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide (CID 108943614) is N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide.
What is the SMILES notation for N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide?
The canonical SMILES for N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide is Cc1cccc(CNC(=O)CC(=O)NCC2CCCO2)c1.
What is the InChIKey of N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide?
The InChIKey is ZUAMMMBTRGUNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-4-2-5-13(8-12)10-17-15(19)9-16(20)18-11-14-6-3-7-21-14/h2,4-5,8,14H,3,6-7,9-11H2,1H3,(H,17,19)(H,18,20).
What are the key properties of N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide?
N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide has a molecular weight of 290.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide is sourced from PubChem (CID 108943614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).